2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole

C47H37N3 — CID 138613730

IUPAC2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole
SMILESC1=CC2C3=C(CCC(n4c5ccccc5c5ccc(-c6ccc7c8ccccc8n(-c8ccncc8)c7c6)cc54)=C3)C3=C(CCCC3)C2C=C1
InChIInChI=1S/C47H37N3/c1-2-11-36-34(9-1)35-10-3-4-12-37(35)43-29-33(19-22-38(36)43)50-45-16-8-6-14-40(45)42-21-18-31(28-47(42)50)30-17-20-41-39-13-5-7-15-44(39)49(46(41)27-30)32-23-25-48-26-24-32/h3-8,10,12-18,20-21,23-29,35,37H,1-2,9,11,19,22H2
InChIKeyCFQIDUNUHBGBAK-UHFFFAOYSA-N
MW643.83 g/mol
LogP12.13
Rot. Bonds3

About 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole

2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole (PubChem CID 138613730) has the molecular formula C47H37N3 and a molecular weight of 643.83 g/mol. Its IUPAC name is 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole.

Molecular Properties

Compound Name2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole
PubChem CID138613730
Molecular FormulaC47H37N3
Molecular Weight643.83 g/mol
Exact Mass643.30
IUPAC Name2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole
SMILESC1=CC2C3=C(CCC(n4c5ccccc5c5ccc(-c6ccc7c8ccccc8n(-c8ccncc8)c7c6)cc54)=C3)C3=C(CCCC3)C2C=C1
InChIInChI=1S/C47H37N3/c1-2-11-36-34(9-1)35-10-3-4-12-37(35)43-29-33(19-22-38(36)43)50-45-16-8-6-14-40(45)42-21-18-31(28-47(42)50)30-17-20-41-39-13-5-7-15-44(39)49(46(41)27-30)32-23-25-48-26-24-32/h3-8,10,12-18,20-21,23-29,35,37H,1-2,9,11,19,22H2
InChIKeyCFQIDUNUHBGBAK-UHFFFAOYSA-N
XLogP12.13
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[9-(4-phenylphenyl)carbazol-2-yl]-9-(4-pyridin-4-ylphenyl)carbazole
CID 164797248
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
2-(9-phenylcarbazol-2-yl)-9-triphenylen-2-ylcarbazole;3-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;3-(9-pyridin-4-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole;9-pyridin-4-yl-3-(9-pyridin-4-ylcarbazol-3-yl)carbazole;9-pyrimidin-5-yl-3-(9-pyrimidin-5-ylcarbazol-3-yl)carbazole
CID 164974566
3-(9-phenylcarbazol-2-yl)-9-[4-[2-[9-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazole
CID 137420846
2-[3-[3,5-bis(9-phenylcarbazol-2-yl)phenyl]-5-(9-phenylcarbazol-2-yl)phenyl]-9-phenylcarbazole
CID 59858750
9-(5,6-diphenyl-3-pyridin-4-ylpyrazin-2-yl)-2-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 135194990
9-(4-phenylphenyl)-2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 121285556
2-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-2-yl)-6-(4-phenylphenyl)carbazole
CID 161163873
2-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 170072600
9-[3-(4,6-dipyridin-4-ylpyrimidin-2-yl)phenyl]-2-[9-[3-(4,6-dipyridin-4-ylpyrimidin-2-yl)phenyl]carbazol-2-yl]carbazole
CID 140923124
2-(9-phenylcarbazol-2-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 142356248
12-[3-[4-(3,11-diphenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]-3,11-diphenylindolo[2,3-a]carbazole;11-phenyl-12-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole;11-phenyl-12-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[2,3-a]carbazole;5-phenyl-11-[4-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]phenyl]indolo[3,2-b]carbazole;3-phenyl-12-[3-[3-[4-(3-phenyl-11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]phenyl]-11-pyridin-4-ylindolo[2,3-a]carbazole;3-phenyl-12-[4-(3-phenyl-11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)phenyl]-11-pyridin-4-ylindolo[2,3-a]carbazole
CID 160577225

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole?
The IUPAC name of 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole (CID 138613730) is 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole.
What is the SMILES notation for 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole?
The canonical SMILES for 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole is C1=CC2C3=C(CCC(n4c5ccccc5c5ccc(-c6ccc7c8ccccc8n(-c8ccncc8)c7c6)cc54)=C3)C3=C(CCCC3)C2C=C1.
What is the InChIKey of 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole?
The InChIKey is CFQIDUNUHBGBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N3/c1-2-11-36-34(9-1)35-10-3-4-12-37(35)43-29-33(19-22-38(36)43)50-45-16-8-6-14-40(45)42-21-18-31(28-47(42)50)30-17-20-41-39-13-5-7-15-44(39)49(46(41)27-30)32-23-25-48-26-24-32/h3-8,10,12-18,20-21,23-29,35,37H,1-2,9,11,19,22H2.
What are the key properties of 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole?
2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole has a molecular weight of 643.83 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3,4,5,6,7,8,8b,12a-octahydrotriphenylen-2-yl)carbazol-2-yl]-9-pyridin-4-ylcarbazole is sourced from PubChem (CID 138613730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).