9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C49H42N4 — CID 58663490

IUPAC9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCCCN1CCc2c(n(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c3ccccc23)C1C
InChIInChI=1S/C49H42N4/c1-3-31-52-32-30-44-43-16-10-11-17-47(43)53(48(44)34(52)2)42-28-26-40(27-29-42)46-33-45(39-22-18-37(19-23-39)35-12-6-4-7-13-35)50-49(51-46)41-24-20-38(21-25-41)36-14-8-5-9-15-36/h4-29,33-34H,3,30-32H2,1-2H3
InChIKeyYTIBJOGTKRASMV-UHFFFAOYSA-N
MW686.90 g/mol
LogP12.08
Rot. Bonds8

About 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole

9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 58663490) has the molecular formula C49H42N4 and a molecular weight of 686.90 g/mol. Its IUPAC name is 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID58663490
Molecular FormulaC49H42N4
Molecular Weight686.90 g/mol
Exact Mass686.34
IUPAC Name9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCCCN1CCc2c(n(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c3ccccc23)C1C
InChIInChI=1S/C49H42N4/c1-3-31-52-32-30-44-43-16-10-11-17-47(43)53(48(44)34(52)2)42-28-26-40(27-29-42)46-33-45(39-22-18-37(19-23-39)35-12-6-4-7-13-35)50-49(51-46)41-24-20-38(21-25-41)36-14-8-5-9-15-36/h4-29,33-34H,3,30-32H2,1-2H3
InChIKeyYTIBJOGTKRASMV-UHFFFAOYSA-N
XLogP12.08
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-(1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-5-(3,5-diphenylphenyl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58663611
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
9-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58663548
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[4-[4-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]phenyl]carbazole;9-[4-[4-[6-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158785186
9-(3-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 158945712
butane;12-[4-[6-(4-methylphenyl)-4-phenyl-2-pyridinyl]phenyl]-11-phenyl-5,6-dihydroindolo[2,3-a]carbazole
CID 144595919
9-[3-carbazol-9-yl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 165000137
9-[4-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 58971465

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 58663490) is 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole is CCCN1CCc2c(n(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c3ccccc23)C1C.
What is the InChIKey of 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is YTIBJOGTKRASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N4/c1-3-31-52-32-30-44-43-16-10-11-17-47(43)53(48(44)34(52)2)42-28-26-40(27-29-42)46-33-45(39-22-18-37(19-23-39)35-12-6-4-7-13-35)50-49(51-46)41-24-20-38(21-25-41)36-14-8-5-9-15-36/h4-29,33-34H,3,30-32H2,1-2H3.
What are the key properties of 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 686.90 g/mol, XLogP of 12.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 58663490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).