2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide

C60H41N4- — CID 163801601

IUPAC2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide
SMILESC1=CC2c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3N(c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)c5ccc6ccccc6c5[N-]4)c3)C2C=C1
InChIInChI=1S/C60H41N4/c1-3-15-39(16-4-1)40-29-31-42(32-30-40)58-51-35-33-41-17-7-8-22-48(41)59(51)62-60(61-58)44-18-13-21-46(37-44)64-53-26-11-9-23-49(53)52-38-43(34-36-55(52)64)47-25-14-28-56-57(47)50-24-10-12-27-54(50)63(56)45-19-5-2-6-20-45/h1-38,49,53,60H/q-1
InChIKeyNFLYEJXDONJBCM-UHFFFAOYSA-N
MW818.02 g/mol
LogP15.56
Rot. Bonds6

About 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide

2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide (PubChem CID 163801601) has the molecular formula C60H41N4- and a molecular weight of 818.02 g/mol. Its IUPAC name is 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide.

Molecular Properties

Compound Name2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide
PubChem CID163801601
Molecular FormulaC60H41N4-
Molecular Weight818.02 g/mol
Exact Mass817.33
IUPAC Name2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide
SMILESC1=CC2c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3N(c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)c5ccc6ccccc6c5[N-]4)c3)C2C=C1
InChIInChI=1S/C60H41N4/c1-3-15-39(16-4-1)40-29-31-42(32-30-40)58-51-35-33-41-17-7-8-22-48(41)59(51)62-60(61-58)44-18-13-21-46(37-44)64-53-26-11-9-23-49(53)52-38-43(34-36-55(52)64)47-25-14-28-56-57(47)50-24-10-12-27-54(50)63(56)45-19-5-2-6-20-45/h1-38,49,53,60H/q-1
InChIKeyNFLYEJXDONJBCM-UHFFFAOYSA-N
XLogP15.56
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.02
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
N-(4-phenanthren-2-ylphenyl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-4b,8a-dihydrophenanthren-9-amine
CID 167195270
9-phenyl-3-[9-(4-phenylquinolin-2-yl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 166750436
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
9-(3,5-diphenylphenyl)-4-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-4-yl]carbazole
CID 175616668
9-(4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 138743723
N,9-diphenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;N-[3-methyl-4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-naphthalen-1-yl-N-[4-[4-[naphthalen-1-yl-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)amino]phenyl]phenyl]-9-phenylcarbazol-3-amine;N-[4-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 165019490
22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene
CID 129301370

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide?
The IUPAC name of 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide (CID 163801601) is 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide.
What is the SMILES notation for 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide?
The canonical SMILES for 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide is C1=CC2c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3N(c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)c5ccc6ccccc6c5[N-]4)c3)C2C=C1.
What is the InChIKey of 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide?
The InChIKey is NFLYEJXDONJBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N4/c1-3-15-39(16-4-1)40-29-31-42(32-30-40)58-51-35-33-41-17-7-8-22-48(41)59(51)62-60(61-58)44-18-13-21-46(37-44)64-53-26-11-9-23-49(53)52-38-43(34-36-55(52)64)47-25-14-28-56-57(47)50-24-10-12-27-54(50)63(56)45-19-5-2-6-20-45/h1-38,49,53,60H/q-1.
What are the key properties of 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide?
2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide has a molecular weight of 818.02 g/mol, XLogP of 15.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(9-phenylcarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-4-(4-phenylphenyl)-2H-benzo[h]quinazolin-1-ide is sourced from PubChem (CID 163801601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).