9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole

C62H49N7 — CID 163468865

IUPAC9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ncc(-n4c5c(c6c4C=CCC6)CCC=C5)c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3N3c4ccccc4C4CCC=CC43)C2C=C1
InChIInChI=1S/C62H49N7/c1-3-19-41(20-4-1)59-64-60(42-21-5-2-6-22-42)66-61(65-59)43-37-35-40(36-38-43)57-56(67-50-29-13-7-23-44(50)45-24-8-14-30-51(45)67)39-63-62(69-54-33-17-11-27-48(54)49-28-12-18-34-55(49)69)58(57)68-52-31-15-9-25-46(52)47-26-10-16-32-53(47)68/h1-6,9,11-22,25,27-39,47-48,53-54H,7-8,10,23-24,26H2
InChIKeyBUXVOVTYCUMARC-UHFFFAOYSA-N
MW892.12 g/mol
LogP14.33
Rot. Bonds7

About 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole

9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole (PubChem CID 163468865) has the molecular formula C62H49N7 and a molecular weight of 892.12 g/mol. Its IUPAC name is 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole
PubChem CID163468865
Molecular FormulaC62H49N7
Molecular Weight892.12 g/mol
Exact Mass891.40
IUPAC Name9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ncc(-n4c5c(c6c4C=CCC6)CCC=C5)c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3N3c4ccccc4C4CCC=CC43)C2C=C1
InChIInChI=1S/C62H49N7/c1-3-19-41(20-4-1)59-64-60(42-21-5-2-6-22-42)66-61(65-59)43-37-35-40(36-38-43)57-56(67-50-29-13-7-23-44(50)45-24-8-14-30-51(45)67)39-63-62(69-54-33-17-11-27-48(54)49-28-12-18-34-55(49)69)58(57)68-52-31-15-9-25-46(52)47-26-10-16-32-53(47)68/h1-6,9,11-22,25,27-39,47-48,53-54H,7-8,10,23-24,26H2
InChIKeyBUXVOVTYCUMARC-UHFFFAOYSA-N
XLogP14.33
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.12
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole with MolForge

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Related Compounds

9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
CID 142867894
9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 163606188
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059
9-[5-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-4-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]carbazole
CID 154971966
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole
CID 166962394
2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),8,10,17(25),18,20,22,26-undecaen-6-yl)-5-(3,4,5,6-tetrahydrocarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 155237517
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
CID 170086538

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole?
The IUPAC name of 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole (CID 163468865) is 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole is C1=CC2c3ccccc3N(c3ncc(-n4c5c(c6c4C=CCC6)CCC=C5)c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3N3c4ccccc4C4CCC=CC43)C2C=C1.
What is the InChIKey of 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole?
The InChIKey is BUXVOVTYCUMARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49N7/c1-3-19-41(20-4-1)59-64-60(42-21-5-2-6-22-42)66-61(65-59)43-37-35-40(36-38-43)57-56(67-50-29-13-7-23-44(50)45-24-8-14-30-51(45)67)39-63-62(69-54-33-17-11-27-48(54)49-28-12-18-34-55(49)69)58(57)68-52-31-15-9-25-46(52)47-26-10-16-32-53(47)68/h1-6,9,11-22,25,27-39,47-48,53-54H,7-8,10,23-24,26H2.
What are the key properties of 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole?
9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole has a molecular weight of 892.12 g/mol, XLogP of 14.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 163468865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).