2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole

C53H45N5 — CID 139569686

IUPAC2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole
SMILESC1=CCCC(C2=NC(c3ccccc3)NC(c3cccc(-n4c5c(c6c4=CC4=CC=CCC4C=6)C=C(N4c6c(ccc7ccccc67)C6C=CCCC64)CC5)c3)=N2)=C1
InChIInChI=1S/C53H45N5/c1-3-15-35(16-4-1)51-54-52(36-17-5-2-6-18-36)56-53(55-51)39-21-13-22-40(30-39)57-48-29-27-41(33-46(48)45-31-37-19-7-8-20-38(37)32-49(45)57)58-47-25-12-11-24-43(47)44-28-26-34-14-9-10-23-42(34)50(44)58/h1-5,7-11,13-17,20-24,26,28,30-33,37,43,47,51H,6,12,18-19,25,27,29H2,(H,54,55,56)
InChIKeyUARMHRNYJOIZIO-UHFFFAOYSA-N
MW751.98 g/mol
LogP10.04
Rot. Bonds5

About 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole

2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole (PubChem CID 139569686) has the molecular formula C53H45N5 and a molecular weight of 751.98 g/mol. Its IUPAC name is 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole.

Molecular Properties

Compound Name2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole
PubChem CID139569686
Molecular FormulaC53H45N5
Molecular Weight751.98 g/mol
Exact Mass751.37
IUPAC Name2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole
SMILESC1=CCCC(C2=NC(c3ccccc3)NC(c3cccc(-n4c5c(c6c4=CC4=CC=CCC4C=6)C=C(N4c6c(ccc7ccccc67)C6C=CCCC64)CC5)c3)=N2)=C1
InChIInChI=1S/C53H45N5/c1-3-15-35(16-4-1)51-54-52(36-17-5-2-6-18-36)56-53(55-51)39-21-13-22-40(30-39)57-48-29-27-41(33-46(48)45-31-37-19-7-8-20-38(37)32-49(45)57)58-47-25-12-11-24-43(47)44-28-26-34-14-9-10-23-42(34)50(44)58/h1-5,7-11,13-17,20-24,26,28,30-33,37,43,47,51H,6,12,18-19,25,27,29H2,(H,54,55,56)
InChIKeyUARMHRNYJOIZIO-UHFFFAOYSA-N
XLogP10.04
TPSA44.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.98
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole with MolForge

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Related Compounds

7-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]-9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-1,2-dihydrocarbazole
CID 137208678
7-[5-[5-[4-(4a,10a-dihydrophenanthren-9-yl)-6-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4a,5-dihydronaphthalen-2-yl]-3,4,10,10a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole
CID 139569871
9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole
CID 139569825
3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole
CID 118123081
7-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3-phenanthren-2-yl-5,6-dihydrobenzo[c]carbazole
CID 137214915
9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
CID 137469159
1-[4-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9-[3-(9,9-dimethylfluoren-4-yl)phenyl]carbazole
CID 136969055
9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole
CID 166962293
12-[9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166701946
5-[5-[7-[2-(1,2-dihydrophenanthren-3-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]naphthalen-2-yl]-3,4,4a,10,10a,11b-hexahydrobenzo[b]carbazol-11-yl]-4a,5a,11a,11b-tetrahydrobenzo[b]carbazole
CID 139569933
9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole
CID 146564066
3-[9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;9-[2,4,6-tri(carbazol-9-yl)-3,5-diisocyanophenyl]carbazole
CID 159271639

Frequently Asked Questions

What is the IUPAC name of 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole?
The IUPAC name of 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole (CID 139569686) is 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole.
What is the SMILES notation for 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole?
The canonical SMILES for 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole is C1=CCCC(C2=NC(c3ccccc3)NC(c3cccc(-n4c5c(c6c4=CC4=CC=CCC4C=6)C=C(N4c6c(ccc7ccccc67)C6C=CCCC64)CC5)c3)=N2)=C1.
What is the InChIKey of 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole?
The InChIKey is UARMHRNYJOIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N5/c1-3-15-35(16-4-1)51-54-52(36-17-5-2-6-18-36)56-53(55-51)39-21-13-22-40(30-39)57-48-29-27-41(33-46(48)45-31-37-19-7-8-20-38(37)32-49(45)57)58-47-25-12-11-24-43(47)44-28-26-34-14-9-10-23-42(34)50(44)58/h1-5,7-11,13-17,20-24,26,28,30-33,37,43,47,51H,6,12,18-19,25,27,29H2,(H,54,55,56).
What are the key properties of 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole?
2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole has a molecular weight of 751.98 g/mol, XLogP of 10.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6b,9,10,10a-tetrahydrobenzo[a]carbazol-11-yl)-5-[3-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-3,4,10,10a-tetrahydrobenzo[b]carbazole is sourced from PubChem (CID 139569686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).