9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole

C50H27N — CID 134469326

IUPAC9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole
SMILESc1ccc2c(c#1)c1ccccc1n2-c1cccc(-c2ccc3ccc4c(-c5ccc6ccc7cccc8ccc5c6c78)ccc5ccc2c3c54)c1
InChIInChI=1S/C50H27N/c1-3-13-45-40(11-1)41-12-2-4-14-46(41)51(45)36-10-6-9-35(29-36)37-23-17-33-22-28-44-39(25-19-34-21-26-42(37)49(33)50(34)44)38-24-18-32-16-15-30-7-5-8-31-20-27-43(38)48(32)47(30)31/h1,3-11,13-29H
InChIKeyDJXLWUWUJNVQFU-UHFFFAOYSA-N
MW641.77 g/mol
LogP13.51
Rot. Bonds3

About 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole

9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole (PubChem CID 134469326) has the molecular formula C50H27N and a molecular weight of 641.77 g/mol. Its IUPAC name is 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole.

Molecular Properties

Compound Name9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole
PubChem CID134469326
Molecular FormulaC50H27N
Molecular Weight641.77 g/mol
Exact Mass641.21
IUPAC Name9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole
SMILESc1ccc2c(c#1)c1ccccc1n2-c1cccc(-c2ccc3ccc4c(-c5ccc6ccc7cccc8ccc5c6c78)ccc5ccc2c3c54)c1
InChIInChI=1S/C50H27N/c1-3-13-45-40(11-1)41-12-2-4-14-46(41)51(45)36-10-6-9-35(29-36)37-23-17-33-22-28-44-39(25-19-34-21-26-42(37)49(33)50(34)44)38-24-18-32-16-15-30-7-5-8-31-20-27-43(38)48(32)47(30)31/h1,3-11,13-29H
InChIKeyDJXLWUWUJNVQFU-UHFFFAOYSA-N
XLogP13.51
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[6-(3-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 172537457
9-[3-[3,8-bis(3-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-[3,8-bis(4-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole;9-[3-[6-(3-carbazol-9-ylphenyl)-3-naphthalen-1-ylpyren-1-yl]phenyl]carbazole
CID 158821382
7-phenyl-5-[3-[6-(3-phenylphenyl)pyren-1-yl]phenyl]indolo[2,3-b]carbazole
CID 176780561
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
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
1,3-diphenyl-10-(3-pyren-1-ylphenyl)pyrrolo[2,3-a]carbazole
CID 118315743
3-dibenzothiophen-4-yl-9-(3-pyren-1-ylphenyl)carbazole
CID 87156414
12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780567
10-(3-fluoranthen-3-ylphenyl)-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene
CID 118564953
6-anthracen-2-yl-3-phenylpyrrolo[2,3-c]carbazole;3-phenyl-6-(3-pyren-1-ylphenyl)pyrrolo[2,3-c]carbazole;3-phenyl-6-(4-pyren-1-ylphenyl)pyrrolo[2,3-c]carbazole
CID 161247563
12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780527
7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole
CID 176780512

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole?
The IUPAC name of 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole (CID 134469326) is 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole.
What is the SMILES notation for 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole?
The canonical SMILES for 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole is c1ccc2c(c#1)c1ccccc1n2-c1cccc(-c2ccc3ccc4c(-c5ccc6ccc7cccc8ccc5c6c78)ccc5ccc2c3c54)c1.
What is the InChIKey of 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole?
The InChIKey is DJXLWUWUJNVQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N/c1-3-13-45-40(11-1)41-12-2-4-14-46(41)51(45)36-10-6-9-35(29-36)37-23-17-33-22-28-44-39(25-19-34-21-26-42(37)49(33)50(34)44)38-24-18-32-16-15-30-7-5-8-31-20-27-43(38)48(32)47(30)31/h1,3-11,13-29H.
What are the key properties of 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole?
9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole has a molecular weight of 641.77 g/mol, XLogP of 13.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-pyren-1-ylpyren-1-yl)phenyl]-3,4-didehydrocarbazole is sourced from PubChem (CID 134469326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).