6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole

C48H29N3 — CID 118885855

IUPAC6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc7c(c6)c6cccnc6n7-c6ccccn6)c6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C48H29N3/c1-2-9-30(10-3-1)34-20-15-31-18-23-41-39(21-16-32-17-22-40(34)46(31)47(32)41)38-25-24-35(36-11-4-5-12-37(36)38)33-19-26-44-43(29-33)42-13-8-28-50-48(42)51(44)45-14-6-7-27-49-45/h1-29H
InChIKeyRJELYBJYJYRTSJ-UHFFFAOYSA-N
MW647.78 g/mol
LogP12.63
Rot. Bonds4

About 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole

6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole (PubChem CID 118885855) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole.

Molecular Properties

Compound Name6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole
PubChem CID118885855
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc7c(c6)c6cccnc6n7-c6ccccn6)c6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C48H29N3/c1-2-9-30(10-3-1)34-20-15-31-18-23-41-39(21-16-32-17-22-40(34)46(31)47(32)41)38-25-24-35(36-11-4-5-12-37(36)38)33-19-26-44-43(29-33)42-13-8-28-50-48(42)51(44)45-14-6-7-27-49-45/h1-29H
InChIKeyRJELYBJYJYRTSJ-UHFFFAOYSA-N
XLogP12.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(9-pyridin-2-ylpyrido[2,3-b]indol-6-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118403848
9-pyridin-2-yl-6-[4-(10-pyridin-2-ylanthracen-9-yl)phenyl]pyrido[2,3-b]indole
CID 118403871
6-iodo-9-pyridin-2-ylpyrido[2,3-b]indole
CID 134576120
N-(4-phenylphenyl)-N-[4-(9-pyridin-2-ylpyrido[2,3-b]indol-6-yl)phenyl]pyridin-2-amine;5-phenyl-N-pyridin-2-yl-N-[4-(9-pyridin-2-ylpyrido[2,3-b]indol-6-yl)phenyl]pyridin-2-amine;N-phenyl-N-[4-(9-pyridin-2-ylpyrido[2,3-b]indol-6-yl)phenyl]-1,10-phenanthrolin-2-amine
CID 162206806
2-[6-(9-phenylpyrido[2,3-b]indol-6-yl)pyrido[2,3-b]indol-9-yl]-1,10-phenanthroline
CID 118403826
26-pyren-1-yl-1,7,10,16-tetrazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,6,9(14),10,12,16,18,20,22,24(29),25,27-tetradecaene
CID 58038011
N-[3-[(Z)-prop-1-enyl]-1-pyridin-2-yl-5-(9-pyridin-2-ylpyrido[2,3-b]indol-6-yl)indol-2-yl]methanimine
CID 138625411
2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 145221280
5-(4,6-diphenyl-2-pyridinyl)-8-[9-(4,6-diphenyl-2-pyridinyl)pyrido[2,3-b]indol-6-yl]pyrido[3,2-b]indole
CID 146187839
9-[5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[2,3-b]indole
CID 170659259
2-phenyl-4-(9-phenylcarbazol-3-yl)-9-pyrido[2,3-b]indol-9-ylpyrido[3,2-h]quinazoline
CID 156577563
9-[4-[6-(2-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 135130279

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole?
The IUPAC name of 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole (CID 118885855) is 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole.
What is the SMILES notation for 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole?
The canonical SMILES for 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole is c1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc7c(c6)c6cccnc6n7-c6ccccn6)c6ccccc56)ccc5ccc2c3c54)cc1.
What is the InChIKey of 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole?
The InChIKey is RJELYBJYJYRTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-2-9-30(10-3-1)34-20-15-31-18-23-41-39(21-16-32-17-22-40(34)46(31)47(32)41)38-25-24-35(36-11-4-5-12-37(36)38)33-19-26-44-43(29-33)42-13-8-28-50-48(42)51(44)45-14-6-7-27-49-45/h1-29H.
What are the key properties of 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole?
6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole has a molecular weight of 647.78 g/mol, XLogP of 12.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-9-pyridin-2-ylpyrido[2,3-b]indole is sourced from PubChem (CID 118885855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).