21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene

C66H42 — CID 123705778

IUPAC21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc5c(cc34)c3ccccc3c3ccc4ccccc4c35)c2)cc1
InChIInChI=1S/C66H42/c1-5-19-43(20-6-1)48-35-49(44-21-7-2-8-22-44)38-52(37-48)64-57-31-17-18-32-58(57)65(53-39-50(45-23-9-3-10-24-45)36-51(40-53)46-25-11-4-12-26-46)63-42-61-60(41-62(63)64)56-30-16-15-29-55(56)59-34-33-47-27-13-14-28-54(47)66(59)61/h1-42H
InChIKeyIGJBKAGFJPGTBQ-UHFFFAOYSA-N
MW835.06 g/mol
LogP18.61
Rot. Bonds6

About 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene

21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 123705778) has the molecular formula C66H42 and a molecular weight of 835.06 g/mol. Its IUPAC name is 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID123705778
Molecular FormulaC66H42
Molecular Weight835.06 g/mol
Exact Mass834.33
IUPAC Name21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc5c(cc34)c3ccccc3c3ccc4ccccc4c35)c2)cc1
InChIInChI=1S/C66H42/c1-5-19-43(20-6-1)48-35-49(44-21-7-2-8-22-44)38-52(37-48)64-57-31-17-18-32-58(57)65(53-39-50(45-23-9-3-10-24-45)36-51(40-53)46-25-11-4-12-26-46)63-42-61-60(41-62(63)64)56-30-16-15-29-55(56)59-34-33-47-27-13-14-28-54(47)66(59)61/h1-42H
InChIKeyIGJBKAGFJPGTBQ-UHFFFAOYSA-N
XLogP18.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 518.61
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 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Related Compounds

5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123776168
2-(3,5-diphenylphenyl)-4-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-6-phenyl-1,3,5-triazine
CID 134577270
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453949
21,28-dinaphthalen-1-ylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123857565
5-[10-[3-[3-(3,5-diphenylphenyl)phenyl]-5-phenylphenyl]anthracen-9-yl]benzo[c]phenanthrene
CID 123600813
2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134577277
9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 140710773
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681
5-naphthalen-2-yl-6,10-diphenyl-8,13-bis(4-phenylphenyl)benzo[a]tetracene
CID 123794949
16-(12-phenylbenzo[a]anthracen-7-yl)hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167411794
9,10-bis(3-naphthalen-2-yl-5-phenylphenyl)anthracene
CID 59557528

Frequently Asked Questions

What is the IUPAC name of 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene (CID 123705778) is 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc5c(cc34)c3ccccc3c3ccc4ccccc4c35)c2)cc1.
What is the InChIKey of 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is IGJBKAGFJPGTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42/c1-5-19-43(20-6-1)48-35-49(44-21-7-2-8-22-44)38-52(37-48)64-57-31-17-18-32-58(57)65(53-39-50(45-23-9-3-10-24-45)36-51(40-53)46-25-11-4-12-26-46)63-42-61-60(41-62(63)64)56-30-16-15-29-55(56)59-34-33-47-27-13-14-28-54(47)66(59)61/h1-42H.
What are the key properties of 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene?
21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 835.06 g/mol, XLogP of 18.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 123705778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).