7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole

C40H29N3 — CID 144803641

IUPAC7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole
SMILESC1=CCCC(c2ccc(-c3cc(-c4cccc5c6ccccc6nn45)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)=C1
InChIInChI=1S/C40H29N3/c1-3-10-28(11-4-1)30-18-22-32(23-19-30)37-26-34(39-16-9-17-40-35-14-7-8-15-36(35)42-43(39)40)27-38(41-37)33-24-20-31(21-25-33)29-12-5-2-6-13-29/h1-5,7-12,14-27H,6,13H2
InChIKeyYGNNCRUUUYZOIG-UHFFFAOYSA-N
MW551.69 g/mol
LogP10.28
Rot. Bonds5

About 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole

7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole (PubChem CID 144803641) has the molecular formula C40H29N3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole.

Molecular Properties

Compound Name7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole
PubChem CID144803641
Molecular FormulaC40H29N3
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC Name7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole
SMILESC1=CCCC(c2ccc(-c3cc(-c4cccc5c6ccccc6nn45)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)=C1
InChIInChI=1S/C40H29N3/c1-3-10-28(11-4-1)30-18-22-32(23-19-30)37-26-34(39-16-9-17-40-35-14-7-8-15-36(35)42-43(39)40)27-38(41-37)33-24-20-31(21-25-33)29-12-5-2-6-13-29/h1-5,7-12,14-27H,6,13H2
InChIKeyYGNNCRUUUYZOIG-UHFFFAOYSA-N
XLogP10.28
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166859893
5-cyclohexa-1,3-dien-1-yl-12-(2,6-diphenyl-4-pyridinyl)-11-phenylindolo[2,3-a]carbazole
CID 130184261
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
2-cyclohexa-1,3-dien-1-yl-7-phenyl-9-[9-(2-phenylquinazolin-4-yl)dibenzofuran-3-yl]carbazole
CID 146334331
8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 155205535
9-[4-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]carbazole
CID 58943390
9-[4-[3-[3-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 58943594
9-[4-[4-[3-[3-[3-[2,6-bis(4-carbazol-9-ylphenyl)-4-pyridinyl]phenyl]-5-phenylphenyl]phenyl]-6-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]carbazole
CID 58943378
9-[4-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-5-phenylphenyl]phenyl]carbazole
CID 58943692

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole?
The IUPAC name of 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole (CID 144803641) is 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole.
What is the SMILES notation for 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole?
The canonical SMILES for 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole is C1=CCCC(c2ccc(-c3cc(-c4cccc5c6ccccc6nn45)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)=C1.
What is the InChIKey of 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole?
The InChIKey is YGNNCRUUUYZOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3/c1-3-10-28(11-4-1)30-18-22-32(23-19-30)37-26-34(39-16-9-17-40-35-14-7-8-15-36(35)42-43(39)40)27-38(41-37)33-24-20-31(21-25-33)29-12-5-2-6-13-29/h1-5,7-12,14-27H,6,13H2.
What are the key properties of 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole?
7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole has a molecular weight of 551.69 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole is sourced from PubChem (CID 144803641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).