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

C63H53N5 — CID 139570000

IUPAC5-[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
SMILESC1=CCC(c2cccc(C3N=C(C4=CC(N5C6=Cc7ccccc7CC6C6C=CC(n7c8ccccc8c8cc9ccccc9cc87)CC65)=C5C=CC=CC5C4)NC(c4ccccc4)N3)c2)C=C1
InChIInChI=1S/C63H53N5/c1-3-16-40(17-4-1)42-25-15-26-48(32-42)62-64-61(41-18-5-2-6-19-41)65-63(66-62)49-33-47-24-11-12-27-51(47)57(38-49)68-59-37-46-23-10-8-21-44(46)35-55(59)53-31-30-50(39-60(53)68)67-56-29-14-13-28-52(56)54-34-43-20-7-9-22-45(43)36-58(54)67/h1-16,18-32,34,36-38,40,47,50,53,55,60-62,64H,17,33,35,39H2,(H,65,66)
InChIKeyHBXPZLOOORQZPU-UHFFFAOYSA-N
MW880.15 g/mol
LogP13.88
Rot. Bonds6

About 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

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 (PubChem CID 139570000) has the molecular formula C63H53N5 and a molecular weight of 880.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID139570000
Molecular FormulaC63H53N5
Molecular Weight880.15 g/mol
Exact Mass879.43
IUPAC Name5-[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
SMILESC1=CCC(c2cccc(C3N=C(C4=CC(N5C6=Cc7ccccc7CC6C6C=CC(n7c8ccccc8c8cc9ccccc9cc87)CC65)=C5C=CC=CC5C4)NC(c4ccccc4)N3)c2)C=C1
InChIInChI=1S/C63H53N5/c1-3-16-40(17-4-1)42-25-15-26-48(32-42)62-64-61(41-18-5-2-6-19-41)65-63(66-62)49-33-47-24-11-12-27-51(47)57(38-49)68-59-37-46-23-10-8-21-44(46)35-55(59)53-31-30-50(39-60(53)68)67-56-29-14-13-28-52(56)54-34-43-20-7-9-22-45(43)36-58(54)67/h1-16,18-32,34,36-38,40,47,50,53,55,60-62,64H,17,33,35,39H2,(H,65,66)
InChIKeyHBXPZLOOORQZPU-UHFFFAOYSA-N
XLogP13.88
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.15
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[4-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 163563553
9-[3-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-3-dibenzofuran-4-yl-6-phenylcarbazole
CID 145067647
5-[6-[4-(7,8-dihydronaphthalen-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1,2-dihydropyridin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 146498073
3-(5,6-dihydrobenzo[a]carbazol-11-yl)-5-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3,4-dihydrobenzo[b]carbazole
CID 139569666
30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene
CID 129276661
3-[9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90132067
5-[6-(2-naphthalen-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 163596227
10-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-8-naphthalen-2-yl-8,9-dihydro-[1]benzofuro[3,2-b]indole
CID 130180958
9-[3-[6-[4-(3-phenylphenyl)phenyl]-2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]carbazole
CID 126628162
3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
CID 163865055
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC(c2cccc(C3N=C(C4=CC(N5C6=Cc7ccccc7CC6C6C=CC(n7c8ccccc8c8cc9ccccc9cc87)CC65)=C5C=CC=CC5C4)NC(c4ccccc4)N3)c2)C=C1.
What is the InChIKey of 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?
The InChIKey is HBXPZLOOORQZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53N5/c1-3-16-40(17-4-1)42-25-15-26-48(32-42)62-64-61(41-18-5-2-6-19-41)65-63(66-62)49-33-47-24-11-12-27-51(47)57(38-49)68-59-37-46-23-10-8-21-44(46)35-55(59)53-31-30-50(39-60(53)68)67-56-29-14-13-28-52(56)54-34-43-20-7-9-22-45(43)36-58(54)67/h1-16,18-32,34,36-38,40,47,50,53,55,60-62,64H,17,33,35,39H2,(H,65,66).
What are the key properties of 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?
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 has a molecular weight of 880.15 g/mol, XLogP of 13.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139570000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).