1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole

C54H39N3 — CID 170375431

IUPAC1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole
SMILESC1=CC2C3=C(C=CCC3)N(c3cccc4c5ccccc5n(-c5cccc6c7ccccc7n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c56)c34)C2C=C1
InChIInChI=1S/C54H39N3/c1-3-18-36(19-4-1)38-26-15-27-39(37-20-5-2-6-21-37)52(38)57-49-33-14-10-25-43(49)45-29-17-35-51(54(45)57)56-48-32-13-9-24-42(48)44-28-16-34-50(53(44)56)55-46-30-11-7-22-40(46)41-23-8-12-31-47(41)55/h1-7,9-22,24-35,40,46H,8,23H2
InChIKeyIAMHYWAWTIEMDP-UHFFFAOYSA-N
MW729.93 g/mol
LogP13.75
Rot. Bonds5

About 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole

1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole (PubChem CID 170375431) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole.

Molecular Properties

Compound Name1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole
PubChem CID170375431
Molecular FormulaC54H39N3
Molecular Weight729.93 g/mol
Exact Mass729.31
IUPAC Name1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole
SMILESC1=CC2C3=C(C=CCC3)N(c3cccc4c5ccccc5n(-c5cccc6c7ccccc7n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c56)c34)C2C=C1
InChIInChI=1S/C54H39N3/c1-3-18-36(19-4-1)38-26-15-27-39(37-20-5-2-6-21-37)52(38)57-49-33-14-10-25-43(49)45-29-17-35-51(54(45)57)56-48-32-13-9-24-42(48)44-28-16-34-50(53(44)56)55-46-30-11-7-22-40(46)41-23-8-12-31-47(41)55/h1-7,9-22,24-35,40,46H,8,23H2
InChIKeyIAMHYWAWTIEMDP-UHFFFAOYSA-N
XLogP13.75
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-carbazol-9-ylcarbazol-9-yl)-9-(2,6-diphenylphenyl)carbazole
CID 170374759
2-[(4bS)-9-[4-[4-(3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-3,4,4b,8a-tetrahydrocarbazol-4-yl]-9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 131982515
2-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]triphenylene;9-[4-[4-(3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-3,4,4b,8a-tetrahydrocarbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;methane;46,48,51,54-tetraphenyl-46,48,51,54-tetrazatridecacyclo[39.3.1.12,6.13,44.17,11.110,13.112,16.117,21.120,23.124,28.129,33.134,37.136,40]hexapentaconta-1(44),2,4,6(56),7(55),8,10,12,14,16(53),17(52),18,20,24,26,28(50),29(49),30,32,36,38,40(47),41(45),42-tetracosaene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene
CID 162201594
1-carbazol-9-yl-9-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylphenyl)carbazol-2-yl]carbazole
CID 170375461
11-(2-phenylphenyl)-12-[4-phenyl-6-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 170392649
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene
CID 142397095
9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 163606188
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-phenyl-3-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)carbazole-1-carbonitrile
CID 163835714
9-(3,5-diphenylphenyl)-3-[9-(3,5-diphenylphenyl)-4b,8a-dihydrocarbazol-1-yl]carbazole
CID 118312808
4-[3-(3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]pyridine-2,5-dicarbonitrile
CID 146538513
14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole?
The IUPAC name of 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole (CID 170375431) is 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole.
What is the SMILES notation for 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole?
The canonical SMILES for 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole is C1=CC2C3=C(C=CCC3)N(c3cccc4c5ccccc5n(-c5cccc6c7ccccc7n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c56)c34)C2C=C1.
What is the InChIKey of 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole?
The InChIKey is IAMHYWAWTIEMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-3-18-36(19-4-1)38-26-15-27-39(37-20-5-2-6-21-37)52(38)57-49-33-14-10-25-43(49)45-29-17-35-51(54(45)57)56-48-32-13-9-24-42(48)44-28-16-34-50(53(44)56)55-46-30-11-7-22-40(46)41-23-8-12-31-47(41)55/h1-7,9-22,24-35,40,46H,8,23H2.
What are the key properties of 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole?
1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole has a molecular weight of 729.93 g/mol, XLogP of 13.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole is sourced from PubChem (CID 170375431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).