6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene

C72H50O2 — CID 134557166

IUPAC6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c(oc4ccccc43)c2-c2ccc3c(c21)C(C)(C)c1cc(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2oc4ccccc4c2c1-3
InChIInChI=1S/C72H50O2/c1-71(2)59-42-58(52-39-49(45-25-13-7-14-26-45)36-50(40-52)46-27-15-8-16-28-46)69-66(54-30-18-20-32-62(54)73-69)64(59)55-33-34-56-65-60(72(3,4)68(56)67(55)71)41-57(63-53-29-17-19-31-61(53)74-70(63)65)51-37-47(43-21-9-5-10-22-43)35-48(38-51)44-23-11-6-12-24-44/h5-42H,1-4H3
InChIKeyYHZZKOOUPNSFIK-UHFFFAOYSA-N
MW947.19 g/mol
LogP20.10
Rot. Bonds6

About 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene

6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene (PubChem CID 134557166) has the molecular formula C72H50O2 and a molecular weight of 947.19 g/mol. Its IUPAC name is 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene.

Molecular Properties

Compound Name6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene
PubChem CID134557166
Molecular FormulaC72H50O2
Molecular Weight947.19 g/mol
Exact Mass946.38
IUPAC Name6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c(oc4ccccc43)c2-c2ccc3c(c21)C(C)(C)c1cc(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2oc4ccccc4c2c1-3
InChIInChI=1S/C72H50O2/c1-71(2)59-42-58(52-39-49(45-25-13-7-14-26-45)36-50(40-52)46-27-15-8-16-28-46)69-66(54-30-18-20-32-62(54)73-69)64(59)55-33-34-56-65-60(72(3,4)68(56)67(55)71)41-57(63-53-29-17-19-31-61(53)74-70(63)65)51-37-47(43-21-9-5-10-22-43)35-48(38-51)44-23-11-6-12-24-44/h5-42H,1-4H3
InChIKeyYHZZKOOUPNSFIK-UHFFFAOYSA-N
XLogP20.10
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.19
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene with MolForge

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Related Compounds

3,3,34,34-tetramethyl-6,31-diphenyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(33),22(30),23,25,27,31-pentadecaene
CID 134556813
6-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,3,34,34-tetramethyl-31-(4-phenylphenyl)-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene
CID 142357666
3,3,34,34-tetramethyl-6,31-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(33),22(30),23,25,27,31-pentadecaene
CID 134557023
N-[14,14-dimethyl-11-(3-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-14,14-dimethyl-N,11-bis(3-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 155088784
9-chloro-7,7-dimethyl-5-phenylfluoreno[4,3-b][1]benzofuran
CID 138569742
N-(7,7-dimethyl-5-phenylfluoreno[5,6-b][1]benzofuran-9-yl)-7,7-dimethyl-5-phenyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 155088779
3,3,34,34-tetramethyl-6-N,31-N-diphenyl-6-N,31-N-bis(2-phenylphenyl)-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,8,10,12,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561434
3,3,34,34-tetramethyl-6-N,6-N,31-N,31-N-tetraphenyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561487
18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-24-[4-(10-phenylanthracen-9-yl)phenyl]-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene
CID 139477794
N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(2,6-diphenylphenyl)-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164801669
17,17,34,34-tetramethyl-14,31-bis(4-naphthalen-1-ylphenyl)-6,23-dioxanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31-pentadecaene
CID 142357653
3,3,34,34-tetramethyl-9-(17,17,34,34-tetramethyl-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaen-14-yl)-14,23-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.024,29]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),24,26,28,31-pentadecaene
CID 167179040

Frequently Asked Questions

What is the IUPAC name of 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene?
The IUPAC name of 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene (CID 134557166) is 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene.
What is the SMILES notation for 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene?
The canonical SMILES for 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene is CC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c(oc4ccccc43)c2-c2ccc3c(c21)C(C)(C)c1cc(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2oc4ccccc4c2c1-3.
What is the InChIKey of 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene?
The InChIKey is YHZZKOOUPNSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50O2/c1-71(2)59-42-58(52-39-49(45-25-13-7-14-26-45)36-50(40-52)46-27-15-8-16-28-46)69-66(54-30-18-20-32-62(54)73-69)64(59)55-33-34-56-65-60(72(3,4)68(56)67(55)71)41-57(63-53-29-17-19-31-61(53)74-70(63)65)51-37-47(43-21-9-5-10-22-43)35-48(38-51)44-23-11-6-12-24-44/h5-42H,1-4H3.
What are the key properties of 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene?
6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene has a molecular weight of 947.19 g/mol, XLogP of 20.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,31-bis(3,5-diphenylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 134557166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).