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

C61H53N5 — CID 139569978

IUPAC11-(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
SMILESC1=CCC(C2N=C(c3cccc4ccccc34)NC(c3cccc4c(N5C6=Cc7ccccc7C(N7C8=C(C=C9C=CC=CC9C8)C8C=CCCC87)C6C6C=CCCC65)cccc34)=N2)C=C1
InChIInChI=1S/C61H53N5/c1-2-18-39(19-3-1)59-62-60(48-30-14-23-38-17-6-8-24-43(38)48)64-61(63-59)49-31-15-29-46-45(49)28-16-34-52(46)65-54-33-13-11-27-50(54)57-56(65)37-42-22-7-9-25-44(42)58(57)66-53-32-12-10-26-47(53)51-35-40-20-4-5-21-41(40)36-55(51)66/h1-11,14-18,20-31,34-35,37,39,41,47,50,53-54,57-59H,12-13,19,32-33,36H2,(H,62,63,64)
InChIKeyXLLLWTXOWIHAMR-UHFFFAOYSA-N
MW856.13 g/mol
LogP13.09
Rot. Bonds5

About 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

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 (PubChem CID 139569978) has the molecular formula C61H53N5 and a molecular weight of 856.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID139569978
Molecular FormulaC61H53N5
Molecular Weight856.13 g/mol
Exact Mass855.43
IUPAC Name11-(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
SMILESC1=CCC(C2N=C(c3cccc4ccccc34)NC(c3cccc4c(N5C6=Cc7ccccc7C(N7C8=C(C=C9C=CC=CC9C8)C8C=CCCC87)C6C6C=CCCC65)cccc34)=N2)C=C1
InChIInChI=1S/C61H53N5/c1-2-18-39(19-3-1)59-62-60(48-30-14-23-38-17-6-8-24-43(38)48)64-61(63-59)49-31-15-29-46-45(49)28-16-34-52(46)65-54-33-13-11-27-50(54)57-56(65)37-42-22-7-9-25-44(42)58(57)66-53-32-12-10-26-47(53)51-35-40-20-4-5-21-41(40)36-55(51)66/h1-11,14-18,20-31,34-35,37,39,41,47,50,53-54,57-59H,12-13,19,32-33,36H2,(H,62,63,64)
InChIKeyXLLLWTXOWIHAMR-UHFFFAOYSA-N
XLogP13.09
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.13
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
CID 163827100
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-2,3-dihydroanthracene
CID 123176490
5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole
CID 139570044
ethane;9-naphthalen-1-yl-4a,10-dihydroanthracene
CID 143793732
1,2-di(cyclohexa-2,4-dien-1-yl)-1H-indene
CID 142749479
5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-5-phenylphenyl]-7,7-dimethyl-7a,11a-dihydroindeno[2,1-b]carbazole
CID 145347906
5-[5-[3-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-4,4a-dihydronaphthalen-1-yl]-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazol-3-yl]benzo[b]carbazole
CID 139570000
9-cyclohexa-2,4-dien-1-yl-N-(4-naphthalen-1-ylphenyl)-9-phenylfluoren-4-amine
CID 139355218
16-naphthalen-1-yl-27-oxa-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,13(18),14,16,19(30),20(28),21,23,25-tridecaene
CID 118615345
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC(C2N=C(c3cccc4ccccc34)NC(c3cccc4c(N5C6=Cc7ccccc7C(N7C8=C(C=C9C=CC=CC9C8)C8C=CCCC87)C6C6C=CCCC65)cccc34)=N2)C=C1.
What is the InChIKey of 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?
The InChIKey is XLLLWTXOWIHAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53N5/c1-2-18-39(19-3-1)59-62-60(48-30-14-23-38-17-6-8-24-43(38)48)64-61(63-59)49-31-15-29-46-45(49)28-16-34-52(46)65-54-33-13-11-27-50(54)57-56(65)37-42-22-7-9-25-44(42)58(57)66-53-32-12-10-26-47(53)51-35-40-20-4-5-21-41(40)36-55(51)66/h1-11,14-18,20-31,34-35,37,39,41,47,50,53-54,57-59H,12-13,19,32-33,36H2,(H,62,63,64).
What are the key properties of 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?
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 has a molecular weight of 856.13 g/mol, XLogP of 13.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139569978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).