2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine

C108H68N4 — CID 158692586

IUPAC2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.c1ccc(-c2cc(-c3ccccn3)c3ccc4c(-c5ccccn5)cc(-c5ccccn5)c5ccc2c3c54)nc1.c1ccc(-c2cc3ccc4cc(-c5ccccc5)cc5c6ccccc6c(c2)c3c45)cc1
InChIInChI=1S/C40H26.C36H22N4.C32H20/c1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;1-5-17-37-31(9-1)27-21-28(32-10-2-6-18-38-32)24-15-16-26-30(34-12-4-8-20-40-34)22-29(33-11-3-7-19-39-33)25-14-13-23(27)35(24)36(25)26;1-3-9-21(10-4-1)25-17-23-15-16-24-18-26(22-11-5-2-6-12-22)20-30-28-14-8-7-13-27(28)29(19-25)31(23)32(24)30/h1-26H;1-22H;1-20H
InChIKeyIGNQEQANLXBWIO-UHFFFAOYSA-N
MW1421.76 g/mol
LogP29.16
Rot. Bonds10

About 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine

2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine (PubChem CID 158692586) has the molecular formula C108H68N4 and a molecular weight of 1421.76 g/mol. Its IUPAC name is 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine.

Molecular Properties

Compound Name2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine
PubChem CID158692586
Molecular FormulaC108H68N4
Molecular Weight1421.76 g/mol
Exact Mass1420.54
IUPAC Name2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.c1ccc(-c2cc(-c3ccccn3)c3ccc4c(-c5ccccn5)cc(-c5ccccn5)c5ccc2c3c54)nc1.c1ccc(-c2cc3ccc4cc(-c5ccccc5)cc5c6ccccc6c(c2)c3c45)cc1
InChIInChI=1S/C40H26.C36H22N4.C32H20/c1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;1-5-17-37-31(9-1)27-21-28(32-10-2-6-18-38-32)24-15-16-26-30(34-12-4-8-20-40-34)22-29(33-11-3-7-19-39-33)25-14-13-23(27)35(24)36(25)26;1-3-9-21(10-4-1)25-17-23-15-16-24-18-26(22-11-5-2-6-12-22)20-30-28-14-8-7-13-27(28)29(19-25)31(23)32(24)30/h1-26H;1-22H;1-20H
InChIKeyIGNQEQANLXBWIO-UHFFFAOYSA-N
XLogP29.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001421.76
LogP ≤ 529.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[7-phenyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028909
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
2-[4-[7-phenyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine;3-[7-(4-phenylphenyl)-3-pyridin-3-ylpyren-1-yl]pyridine;3-[7-phenyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]pyridine
CID 157121203
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028851
4-(7-phenyl-3-pyridin-4-ylpyren-1-yl)pyridine
CID 58028964
2-[7-tert-butyl-3-(2-phenylphenyl)pyren-1-yl]pyridine
CID 58028956
4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 155655346
2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine
CID 89347361
4-(4-pyren-1-ylphenyl)-2,6-dipyridin-2-ylpyridine
CID 175635810
4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 166685234
5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663

Frequently Asked Questions

What is the IUPAC name of 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine?
The IUPAC name of 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine (CID 158692586) is 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine.
What is the SMILES notation for 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine?
The canonical SMILES for 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine is c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.c1ccc(-c2cc(-c3ccccn3)c3ccc4c(-c5ccccn5)cc(-c5ccccn5)c5ccc2c3c54)nc1.c1ccc(-c2cc3ccc4cc(-c5ccccc5)cc5c6ccccc6c(c2)c3c45)cc1.
What is the InChIKey of 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine?
The InChIKey is IGNQEQANLXBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26.C36H22N4.C32H20/c1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;1-5-17-37-31(9-1)27-21-28(32-10-2-6-18-38-32)24-15-16-26-30(34-12-4-8-20-40-34)22-29(33-11-3-7-19-39-33)25-14-13-23(27)35(24)36(25)26;1-3-9-21(10-4-1)25-17-23-15-16-24-18-26(22-11-5-2-6-12-22)20-30-28-14-8-7-13-27(28)29(19-25)31(23)32(24)30/h1-26H;1-22H;1-20H.
What are the key properties of 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine?
2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine has a molecular weight of 1421.76 g/mol, XLogP of 29.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine is sourced from PubChem (CID 158692586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).