3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole

C51H41N5 — CID 145077522

IUPAC3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
SMILESC1=CCCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C5NC(c6ccccc6)NC(c6ccccc6)N5)cc4)ccc32)=C1
InChIInChI=1S/C51H41N5/c1-4-14-34(15-5-1)49-52-50(35-16-6-2-7-17-35)54-51(53-49)36-24-28-40(29-25-36)56-46-23-13-11-21-42(46)44-33-38(27-31-48(44)56)37-26-30-47-43(32-37)41-20-10-12-22-45(41)55(47)39-18-8-3-9-19-39/h1-8,10-18,20-33,49-54H,9,19H2
InChIKeyWGOBIPMBKBXRKP-UHFFFAOYSA-N
MW723.92 g/mol
LogP11.93
Rot. Bonds6

About 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole

3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole (PubChem CID 145077522) has the molecular formula C51H41N5 and a molecular weight of 723.92 g/mol. Its IUPAC name is 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
PubChem CID145077522
Molecular FormulaC51H41N5
Molecular Weight723.92 g/mol
Exact Mass723.34
IUPAC Name3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
SMILESC1=CCCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C5NC(c6ccccc6)NC(c6ccccc6)N5)cc4)ccc32)=C1
InChIInChI=1S/C51H41N5/c1-4-14-34(15-5-1)49-52-50(35-16-6-2-7-17-35)54-51(53-49)36-24-28-40(29-25-36)56-46-23-13-11-21-42(46)44-33-38(27-31-48(44)56)37-26-30-47-43(32-37)41-20-10-12-22-45(41)55(47)39-18-8-3-9-19-39/h1-8,10-18,20-33,49-54H,9,19H2
InChIKeyWGOBIPMBKBXRKP-UHFFFAOYSA-N
XLogP11.93
TPSA45.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134442711
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenylcarbazole
CID 170061394
5-[5-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]-3-pyridinyl]-7-phenylindolo[2,3-b]carbazole
CID 166650765
7-cyclohexa-1,3-dien-1-yl-10-[5-(9-phenylcarbazol-3-yl)naphthalen-1-yl]benzo[c]carbazole
CID 139481313
12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole
CID 170206804
6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-dibenzofuran-2-yl-22-(9-phenylcarbazol-3-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
CID 145380754
11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole?
The IUPAC name of 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole (CID 145077522) is 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole.
What is the SMILES notation for 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole?
The canonical SMILES for 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole is C1=CCCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C5NC(c6ccccc6)NC(c6ccccc6)N5)cc4)ccc32)=C1.
What is the InChIKey of 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole?
The InChIKey is WGOBIPMBKBXRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N5/c1-4-14-34(15-5-1)49-52-50(35-16-6-2-7-17-35)54-51(53-49)36-24-28-40(29-25-36)56-46-23-13-11-21-42(46)44-33-38(27-31-48(44)56)37-26-30-47-43(32-37)41-20-10-12-22-45(41)55(47)39-18-8-3-9-19-39/h1-8,10-18,20-33,49-54H,9,19H2.
What are the key properties of 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole?
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole has a molecular weight of 723.92 g/mol, XLogP of 11.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole is sourced from PubChem (CID 145077522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).