3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

C94H58 — CID 58282370

IUPAC3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
SMILESc1ccc(-c2cccc(-c3c4c(c(-c5cccc(-c6ccccc6)c5)c5ccccc35)=c3ccc5c6c(ccc=4c36)=c3c(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)c4cc6ccccc6cc4c(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)c3=5)c2)cc1
InChIInChI=1S/C94H58/c1-7-25-59(26-8-1)65-39-23-41-69(49-65)85-77-43-21-22-44-78(77)86(70-42-24-40-66(50-70)60-27-9-2-10-28-60)92-80-46-48-82-90-81(47-45-79(89(80)90)91(85)92)93-87(75-53-71(61-29-11-3-12-30-61)51-72(54-75)62-31-13-4-14-32-62)83-57-67-37-19-20-38-68(67)58-84(83)88(94(82)93)76-55-73(63-33-15-5-16-34-63)52-74(56-76)64-35-17-6-18-36-64/h1-58H
InChIKeyKETKXGRIJFCJRN-UHFFFAOYSA-N
MW1187.50 g/mol
LogP24.74
Rot. Bonds10

About 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (PubChem CID 58282370) has the molecular formula C94H58 and a molecular weight of 1187.50 g/mol. Its IUPAC name is 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.

Molecular Properties

Compound Name3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
PubChem CID58282370
Molecular FormulaC94H58
Molecular Weight1187.50 g/mol
Exact Mass1186.45
IUPAC Name3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
SMILESc1ccc(-c2cccc(-c3c4c(c(-c5cccc(-c6ccccc6)c5)c5ccccc35)=c3ccc5c6c(ccc=4c36)=c3c(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)c4cc6ccccc6cc4c(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)c3=5)c2)cc1
InChIInChI=1S/C94H58/c1-7-25-59(26-8-1)65-39-23-41-69(49-65)85-77-43-21-22-44-78(77)86(70-42-24-40-66(50-70)60-27-9-2-10-28-60)92-80-46-48-82-90-81(47-45-79(89(80)90)91(85)92)93-87(75-53-71(61-29-11-3-12-30-61)51-72(54-75)62-31-13-4-14-32-62)83-57-67-37-19-20-38-68(67)58-84(83)88(94(82)93)76-55-73(63-33-15-5-16-34-63)52-74(56-76)64-35-17-6-18-36-64/h1-58H
InChIKeyKETKXGRIJFCJRN-UHFFFAOYSA-N
XLogP24.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.50
LogP ≤ 524.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene with MolForge

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Related Compounds

3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282384
9-[3,5-bis[4-(3-phenylphenyl)phenyl]phenyl]-10-naphthalen-2-ylanthracene
CID 58965758
9-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 59398961
9-[3-(3,5-diphenylphenyl)phenyl]-10-[4-(3-naphthalen-2-ylphenyl)phenyl]anthracene
CID 59798540
9-(3,5-diphenylphenyl)-10-phenylanthracene;9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-phenylanthracene;9-phenyl-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 161401825
3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 88934699
5,12-bis(3-naphthalen-2-ylphenyl)tetracene
CID 58434984
9-(3-phenylphenyl)-10-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 153438367
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
9-(3-phenylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 23579750
9-[6-(3-naphthalen-2-yl-5-phenylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 58590127

Frequently Asked Questions

What is the IUPAC name of 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?
The IUPAC name of 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (CID 58282370) is 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.
What is the SMILES notation for 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?
The canonical SMILES for 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is c1ccc(-c2cccc(-c3c4c(c(-c5cccc(-c6ccccc6)c5)c5ccccc35)=c3ccc5c6c(ccc=4c36)=c3c(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)c4cc6ccccc6cc4c(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)c3=5)c2)cc1.
What is the InChIKey of 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?
The InChIKey is KETKXGRIJFCJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H58/c1-7-25-59(26-8-1)65-39-23-41-69(49-65)85-77-43-21-22-44-78(77)86(70-42-24-40-66(50-70)60-27-9-2-10-28-60)92-80-46-48-82-90-81(47-45-79(89(80)90)91(85)92)93-87(75-53-71(61-29-11-3-12-30-61)51-72(54-75)62-31-13-4-14-32-62)83-57-67-37-19-20-38-68(67)58-84(83)88(94(82)93)76-55-73(63-33-15-5-16-34-63)52-74(56-76)64-35-17-6-18-36-64/h1-58H.
What are the key properties of 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?
3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene has a molecular weight of 1187.50 g/mol, XLogP of 24.74, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is sourced from PubChem (CID 58282370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).