5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole

C60H38N2 — CID 163976938

IUPAC5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
SMILESC1=CC2=Cc3c(n(-c4ccccc4)c4ccc(-c5ccc6ccc7c(-c8ccc9c(c8)c8cc%10ccccc%10cc8n9-c8ccccc8)ccc8ccc5c6c87)cc34)CC2C=C1
InChIInChI=1S/C60H38N2/c1-3-15-45(16-4-1)61-55-29-23-43(33-51(55)53-31-39-11-7-9-13-41(39)35-57(53)61)47-25-19-37-22-28-50-48(26-20-38-21-27-49(47)59(37)60(38)50)44-24-30-56-52(34-44)54-32-40-12-8-10-14-42(40)36-58(54)62(56)46-17-5-2-6-18-46/h1-35,42H,36H2
InChIKeySUZDNCJLWFNOHL-UHFFFAOYSA-N
MW786.98 g/mol
LogP15.79
Rot. Bonds4

About 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole

5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole (PubChem CID 163976938) has the molecular formula C60H38N2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
PubChem CID163976938
Molecular FormulaC60H38N2
Molecular Weight786.98 g/mol
Exact Mass786.30
IUPAC Name5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
SMILESC1=CC2=Cc3c(n(-c4ccccc4)c4ccc(-c5ccc6ccc7c(-c8ccc9c(c8)c8cc%10ccccc%10cc8n9-c8ccccc8)ccc8ccc5c6c87)cc34)CC2C=C1
InChIInChI=1S/C60H38N2/c1-3-15-45(16-4-1)61-55-29-23-43(33-51(55)53-31-39-11-7-9-13-41(39)35-57(53)61)47-25-19-37-22-28-50-48(26-20-38-21-27-49(47)59(37)60(38)50)44-24-30-56-52(34-44)54-32-40-12-8-10-14-42(40)36-58(54)62(56)46-17-5-2-6-18-46/h1-35,42H,36H2
InChIKeySUZDNCJLWFNOHL-UHFFFAOYSA-N
XLogP15.79
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole
CID 58645120
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
CID 163827100
CID 88964232
CID 88964232
9-[3-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-(8-naphthalen-2-ylpyren-1-yl)phenyl]carbazole;9-[3-(6-phenylpyren-1-yl)phenyl]carbazole
CID 160792996
3-(3-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)-6,9-diphenylcarbazole
CID 70995676
9-phenyl-2-(6-pyridin-4-ylpyren-1-yl)carbazole
CID 135130218
11,11-dimethyl-5-phenyl-8-(6-phenylpyren-1-yl)indeno[1,2-b]carbazole
CID 169035317
N-[4-[4-(3-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 146568181
7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole
CID 118516736
15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 139539156
2-(6-naphthalen-1-ylnaphthalen-2-yl)-7-phenylbenzo[c]carbazole
CID 130351342

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole?
The IUPAC name of 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole (CID 163976938) is 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole.
What is the SMILES notation for 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole?
The canonical SMILES for 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole is C1=CC2=Cc3c(n(-c4ccccc4)c4ccc(-c5ccc6ccc7c(-c8ccc9c(c8)c8cc%10ccccc%10cc8n9-c8ccccc8)ccc8ccc5c6c87)cc34)CC2C=C1.
What is the InChIKey of 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole?
The InChIKey is SUZDNCJLWFNOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2/c1-3-15-45(16-4-1)61-55-29-23-43(33-51(55)53-31-39-11-7-9-13-41(39)35-57(53)61)47-25-19-37-22-28-50-48(26-20-38-21-27-49(47)59(37)60(38)50)44-24-30-56-52(34-44)54-32-40-12-8-10-14-42(40)36-58(54)62(56)46-17-5-2-6-18-46/h1-35,42H,36H2.
What are the key properties of 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole?
5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole has a molecular weight of 786.98 g/mol, XLogP of 15.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole is sourced from PubChem (CID 163976938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).