14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene

C196H134 — CID 160693049

IUPAC14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc3ccccc3cc1c1cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc21.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c5cc6ccccc6cc5c5cc(C6CCCCC6)ccc5c4cc23)cc1.c1ccc(-c2cc3c(cc2-c2ccccc2)c2cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc2c2cc4ccccc4cc32)cc1.c1ccc(-c2ccc3c(-c4ccccc4)c4cc5c6cc7ccccc7cc6c6ccccc6c5cc4c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C54H34.C48H36.C48H30.C46H34/c1-5-17-35(18-6-1)43-31-47-45-29-39-25-13-14-26-40(39)30-46(45)49-33-51-52(34-50(49)48(47)32-44(43)36-19-7-2-8-20-36)54(38-23-11-4-12-24-38)42-28-16-15-27-41(42)53(51)37-21-9-3-10-22-37;1-4-14-31(15-5-1)36-24-25-37-40(28-36)41-26-34-20-10-11-21-35(34)27-42(41)44-30-46-45(29-43(37)44)47(32-16-6-2-7-17-32)38-22-12-13-23-39(38)48(46)33-18-8-3-9-19-33;1-4-14-31(15-5-1)36-24-25-39-44(28-36)48(33-18-8-3-9-19-33)46-29-42-38-23-13-12-22-37(38)40-26-34-20-10-11-21-35(34)27-41(40)43(42)30-45(46)47(39)32-16-6-2-7-17-32;1-46(2,3)33-22-23-34-39(26-33)37-24-31-18-10-11-19-32(31)25-38(37)41-28-43-42(27-40(34)41)44(29-14-6-4-7-15-29)35-20-12-13-21-36(35)45(43)30-16-8-5-9-17-30/h1-34H;2-3,6-13,16-31H,1,4-5,14-15H2;1-30H;4-28H,1-3H3
InChIKeyRPQPDWFCZSZIJR-UHFFFAOYSA-N
MW2489.23 g/mol
LogP56.11
Rot. Bonds12

About 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene

14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene (PubChem CID 160693049) has the molecular formula C196H134 and a molecular weight of 2489.23 g/mol. Its IUPAC name is 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene.

Molecular Properties

Compound Name14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene
PubChem CID160693049
Molecular FormulaC196H134
Molecular Weight2489.23 g/mol
Exact Mass2487.05
IUPAC Name14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc3ccccc3cc1c1cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc21.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c5cc6ccccc6cc5c5cc(C6CCCCC6)ccc5c4cc23)cc1.c1ccc(-c2cc3c(cc2-c2ccccc2)c2cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc2c2cc4ccccc4cc32)cc1.c1ccc(-c2ccc3c(-c4ccccc4)c4cc5c6cc7ccccc7cc6c6ccccc6c5cc4c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C54H34.C48H36.C48H30.C46H34/c1-5-17-35(18-6-1)43-31-47-45-29-39-25-13-14-26-40(39)30-46(45)49-33-51-52(34-50(49)48(47)32-44(43)36-19-7-2-8-20-36)54(38-23-11-4-12-24-38)42-28-16-15-27-41(42)53(51)37-21-9-3-10-22-37;1-4-14-31(15-5-1)36-24-25-37-40(28-36)41-26-34-20-10-11-21-35(34)27-42(41)44-30-46-45(29-43(37)44)47(32-16-6-2-7-17-32)38-22-12-13-23-39(38)48(46)33-18-8-3-9-19-33;1-4-14-31(15-5-1)36-24-25-39-44(28-36)48(33-18-8-3-9-19-33)46-29-42-38-23-13-12-22-37(38)40-26-34-20-10-11-21-35(34)27-41(40)43(42)30-45(46)47(39)32-16-6-2-7-17-32;1-46(2,3)33-22-23-34-39(26-33)37-24-31-18-10-11-19-32(31)25-38(37)41-28-43-42(27-40(34)41)44(29-14-6-4-7-15-29)35-20-12-13-21-36(35)45(43)30-16-8-5-9-17-30/h1-34H;2-3,6-13,16-31H,1,4-5,14-15H2;1-30H;4-28H,1-3H3
InChIKeyRPQPDWFCZSZIJR-UHFFFAOYSA-N
XLogP56.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms196
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002489.23
LogP ≤ 556.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene?
The IUPAC name of 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene (CID 160693049) is 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene.
What is the SMILES notation for 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene?
The canonical SMILES for 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc3ccccc3cc1c1cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc21.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c5cc6ccccc6cc5c5cc(C6CCCCC6)ccc5c4cc23)cc1.c1ccc(-c2cc3c(cc2-c2ccccc2)c2cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc2c2cc4ccccc4cc32)cc1.c1ccc(-c2ccc3c(-c4ccccc4)c4cc5c6cc7ccccc7cc6c6ccccc6c5cc4c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene?
The InChIKey is RPQPDWFCZSZIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34.C48H36.C48H30.C46H34/c1-5-17-35(18-6-1)43-31-47-45-29-39-25-13-14-26-40(39)30-46(45)49-33-51-52(34-50(49)48(47)32-44(43)36-19-7-2-8-20-36)54(38-23-11-4-12-24-38)42-28-16-15-27-41(42)53(51)37-21-9-3-10-22-37;1-4-14-31(15-5-1)36-24-25-37-40(28-36)41-26-34-20-10-11-21-35(34)27-42(41)44-30-46-45(29-43(37)44)47(32-16-6-2-7-17-32)38-22-12-13-23-39(38)48(46)33-18-8-3-9-19-33;1-4-14-31(15-5-1)36-24-25-39-44(28-36)48(33-18-8-3-9-19-33)46-29-42-38-23-13-12-22-37(38)40-26-34-20-10-11-21-35(34)27-41(40)43(42)30-45(46)47(39)32-16-6-2-7-17-32;1-46(2,3)33-22-23-34-39(26-33)37-24-31-18-10-11-19-32(31)25-38(37)41-28-43-42(27-40(34)41)44(29-14-6-4-7-15-29)35-20-12-13-21-36(35)45(43)30-16-8-5-9-17-30/h1-34H;2-3,6-13,16-31H,1,4-5,14-15H2;1-30H;4-28H,1-3H3.
What are the key properties of 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene?
14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene has a molecular weight of 2489.23 g/mol, XLogP of 56.11, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-tert-butyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14-cyclohexyl-21,28-diphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12(17),13,15,18,20,22,24,26,28-pentadecaene;14,15,21,28-tetraphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;21,24,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22(27),23,25,28-pentadecaene is sourced from PubChem (CID 160693049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).