5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole

C61H51N5 — CID 139570032

IUPAC5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
SMILESC1=CCC(C2N=C(C3=c4cccc(N5C6=Cc7ccccc7C(n7c8c(c9ccccc97)C=CCC8)C6C6C=CCCC65)c4=CCC3)NC(c3cc4ccccc4c4ccccc34)=N2)C=C1
InChIInChI=1S/C61H51N5/c1-2-18-38(19-3-1)59-62-60(64-61(63-59)51-36-39-20-4-6-22-41(39)43-24-8-9-25-44(43)51)49-31-16-30-46-45(49)29-17-35-52(46)65-55-34-15-12-28-50(55)57-56(65)37-40-21-5-7-23-42(40)58(57)66-53-32-13-10-26-47(53)48-27-11-14-33-54(48)66/h1-13,17-18,20-30,32,35-38,50,55,57-59H,14-16,19,31,33-34H2,(H,62,63,64)
InChIKeyCLQGLTRQUBRCQI-UHFFFAOYSA-N
MW854.11 g/mol
LogP11.95
Rot. Bonds5

About 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole

5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole (PubChem CID 139570032) has the molecular formula C61H51N5 and a molecular weight of 854.11 g/mol. Its IUPAC name is 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole.

Molecular Properties

Compound Name5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
PubChem CID139570032
Molecular FormulaC61H51N5
Molecular Weight854.11 g/mol
Exact Mass853.41
IUPAC Name5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
SMILESC1=CCC(C2N=C(C3=c4cccc(N5C6=Cc7ccccc7C(n7c8c(c9ccccc97)C=CCC8)C6C6C=CCCC65)c4=CCC3)NC(c3cc4ccccc4c4ccccc34)=N2)C=C1
InChIInChI=1S/C61H51N5/c1-2-18-38(19-3-1)59-62-60(64-61(63-59)51-36-39-20-4-6-22-41(39)43-24-8-9-25-44(43)51)49-31-16-30-46-45(49)29-17-35-52(46)65-55-34-15-12-28-50(55)57-56(65)37-40-21-5-7-23-42(40)58(57)66-53-32-13-10-26-47(53)48-27-11-14-33-54(48)66/h1-13,17-18,20-30,32,35-38,50,55,57-59H,14-16,19,31,33-34H2,(H,62,63,64)
InChIKeyCLQGLTRQUBRCQI-UHFFFAOYSA-N
XLogP11.95
TPSA44.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.11
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole with MolForge

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Related Compounds

11-(3,4,4a,6,6a,11b-hexahydrobenzo[b]carbazol-5-yl)-5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
CID 139569978
5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
CID 139569639
11-(1,2,3,4,5,6,6a,7a,8,9,11a,11b-dodecahydrobenzo[c]carbazol-7-yl)-5-[4-[6-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-(4-cyclohex-2-en-1-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
CID 153251742
1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
CID 139569967
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
9-(2,3-dihydrochrysen-2-yl)-3-(9-naphthalen-2-yl-7,8-dihydrocarbazol-3-yl)carbazole
CID 155471818
9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
CID 89220145
7-N'-cyclohexa-2,4-dien-1-yl-2-N',10-diphenyl-7-N'-(9-phenylcarbazol-3-yl)-2-N'-(9-phenyl-7,8-dihydrocarbazol-3-yl)spiro[3,4,4a,9a-tetrahydroacridine-9,9'-fluorene]-2',7'-diamine
CID 163561901
ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene
CID 145272778
9-cyclohexa-2,4-dien-1-yl-3-[9-[4-(6,7-dihydrodibenzofuran-2-yl)-1,2-dihydroquinazolin-2-yl]-1,2,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazole
CID 70913238
9-(3,5-diphenylphenyl)-8-[9-(4-phenylphenyl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazole
CID 134390506
9-cyclohexa-2,4-dien-1-yl-3-(2,3,7,8,9,10-hexahydrotriphenylen-2-yl)carbazole
CID 134390909

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole?
The IUPAC name of 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole (CID 139570032) is 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole.
What is the SMILES notation for 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole?
The canonical SMILES for 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole is C1=CCC(C2N=C(C3=c4cccc(N5C6=Cc7ccccc7C(n7c8c(c9ccccc97)C=CCC8)C6C6C=CCCC65)c4=CCC3)NC(c3cc4ccccc4c4ccccc34)=N2)C=C1.
What is the InChIKey of 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole?
The InChIKey is CLQGLTRQUBRCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51N5/c1-2-18-38(19-3-1)59-62-60(64-61(63-59)51-36-39-20-4-6-22-41(39)43-24-8-9-25-44(43)51)49-31-16-30-46-45(49)29-17-35-52(46)65-55-34-15-12-28-50(55)57-56(65)37-40-21-5-7-23-42(40)58(57)66-53-32-13-10-26-47(53)48-27-11-14-33-54(48)66/h1-13,17-18,20-30,32,35-38,50,55,57-59H,14-16,19,31,33-34H2,(H,62,63,64).
What are the key properties of 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole?
5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole has a molecular weight of 854.11 g/mol, XLogP of 11.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole is sourced from PubChem (CID 139570032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).