3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene

C70H46 — CID 91176682

IUPAC3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
SMILESC1=CCCC(c2ccc(-c3ccccc3)cc2-c2c3c(c(-c4ccccc4)c4cc5ccccc5cc24)C2=CC=C4c5c(c(-c6ccccc6)c6ccccc6c5-c5ccccc5)C5=CC=C3C2C45)=C1
InChIInChI=1S/C70H46/c1-6-20-43(21-7-1)50-34-35-51(44-22-8-2-9-23-44)58(42-50)66-60-41-49-31-17-16-30-48(49)40-59(60)63(47-28-14-5-15-29-47)69-56-37-36-54-64-55(38-39-57(65(56)64)70(66)69)68-62(46-26-12-4-13-27-46)53-33-19-18-32-52(53)61(67(54)68)45-24-10-3-11-25-45/h1-8,10-22,24-42,64-65H,9,23H2
InChIKeyGVFBAJDMPMQXBR-UHFFFAOYSA-N
MW887.14 g/mol
LogP18.74
Rot. Bonds6

About 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene

3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene (PubChem CID 91176682) has the molecular formula C70H46 and a molecular weight of 887.14 g/mol. Its IUPAC name is 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene.

Molecular Properties

Compound Name3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
PubChem CID91176682
Molecular FormulaC70H46
Molecular Weight887.14 g/mol
Exact Mass886.36
IUPAC Name3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
SMILESC1=CCCC(c2ccc(-c3ccccc3)cc2-c2c3c(c(-c4ccccc4)c4cc5ccccc5cc24)C2=CC=C4c5c(c(-c6ccccc6)c6ccccc6c5-c5ccccc5)C5=CC=C3C2C45)=C1
InChIInChI=1S/C70H46/c1-6-20-43(21-7-1)50-34-35-51(44-22-8-2-9-23-44)58(42-50)66-60-41-49-31-17-16-30-48(49)40-59(60)63(47-28-14-5-15-29-47)69-56-37-36-54-64-55(38-39-57(65(56)64)70(66)69)68-62(46-26-12-4-13-27-46)53-33-19-18-32-52(53)61(67(54)68)45-24-10-3-11-25-45/h1-8,10-22,24-42,64-65H,9,23H2
InChIKeyGVFBAJDMPMQXBR-UHFFFAOYSA-N
XLogP18.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.14
LogP ≤ 518.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene with MolForge

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Related Compounds

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CID 91479144
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
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10-cyclohexa-1,3-dien-1-yl-6-[3-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[10-[10-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-2-[9,10-di(cyclohexa-1,3-dien-1-yl)-2,3-dihydroanthracen-2-yl]-9-phenyl-2,3-dihydroanthracene
CID 123479089
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
CID 123588432
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
8-cyclohexa-1,3-dien-1-yl-N,N-dinaphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-5-phenyltriphenylen-2-amine
CID 89083816
5,12-bis(4-phenylphenyl)tetracene;5-(2,4-diphenylphenyl)-12-(3,4-diphenylphenyl)tetracene
CID 162258725
4-(4-cyclohexa-1,3-dien-1-yl-10-naphthalen-2-yl-2-phenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 89083843
3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene
CID 90755650
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?
The IUPAC name of 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene (CID 91176682) is 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene.
What is the SMILES notation for 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?
The canonical SMILES for 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene is C1=CCCC(c2ccc(-c3ccccc3)cc2-c2c3c(c(-c4ccccc4)c4cc5ccccc5cc24)C2=CC=C4c5c(c(-c6ccccc6)c6ccccc6c5-c5ccccc5)C5=CC=C3C2C45)=C1.
What is the InChIKey of 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?
The InChIKey is GVFBAJDMPMQXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46/c1-6-20-43(21-7-1)50-34-35-51(44-22-8-2-9-23-44)58(42-50)66-60-41-49-31-17-16-30-48(49)40-59(60)63(47-28-14-5-15-29-47)69-56-37-36-54-64-55(38-39-57(65(56)64)70(66)69)68-62(46-26-12-4-13-27-46)53-33-19-18-32-52(53)61(67(54)68)45-24-10-3-11-25-45/h1-8,10-22,24-42,64-65H,9,23H2.
What are the key properties of 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?
3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene has a molecular weight of 887.14 g/mol, XLogP of 18.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene is sourced from PubChem (CID 91176682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).