9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole

C51H56N4 — CID 146428572

IUPAC9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
SMILESC1=CCC(C2=C(C3C=CC(N4C5=C(C=CCC5)C5CCC=CC54)=C(C4N=C(C5=CCCC=C5)NC(C5CC=CCC5)=N4)C3)C(C3=CCCC=C3)=CCC2)C=C1
InChIInChI=1S/C51H56N4/c1-5-18-35(19-6-1)40-28-17-29-41(36-20-7-2-8-21-36)48(40)39-32-33-47(55-45-30-15-13-26-42(45)43-27-14-16-31-46(43)55)44(34-39)51-53-49(37-22-9-3-10-23-37)52-50(54-51)38-24-11-4-12-25-38/h1,3,5-7,9,11,13,16,18,20-21,24-26,29,31-33,35,37,39,43,46,51H,2,4,8,10,12,14-15,17,19,22-23,27-28,30,34H2,(H,52,53,54)
InChIKeyOWHWCASKUOIDJG-UHFFFAOYSA-N
MW725.04 g/mol
LogP11.86
Rot. Bonds7

About 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole

9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole (PubChem CID 146428572) has the molecular formula C51H56N4 and a molecular weight of 725.04 g/mol. Its IUPAC name is 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole.

Molecular Properties

Compound Name9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
PubChem CID146428572
Molecular FormulaC51H56N4
Molecular Weight725.04 g/mol
Exact Mass724.45
IUPAC Name9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
SMILESC1=CCC(C2=C(C3C=CC(N4C5=C(C=CCC5)C5CCC=CC54)=C(C4N=C(C5=CCCC=C5)NC(C5CC=CCC5)=N4)C3)C(C3=CCCC=C3)=CCC2)C=C1
InChIInChI=1S/C51H56N4/c1-5-18-35(19-6-1)40-28-17-29-41(36-20-7-2-8-21-36)48(40)39-32-33-47(55-45-30-15-13-26-42(45)43-27-14-16-31-46(43)55)44(34-39)51-53-49(37-22-9-3-10-23-37)52-50(54-51)38-24-11-4-12-25-38/h1,3,5-7,9,11,13,16,18,20-21,24-26,29,31-33,35,37,39,43,46,51H,2,4,8,10,12,14-15,17,19,22-23,27-28,30,34H2,(H,52,53,54)
InChIKeyOWHWCASKUOIDJG-UHFFFAOYSA-N
XLogP11.86
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.04
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?
The IUPAC name of 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole (CID 146428572) is 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole.
What is the SMILES notation for 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?
The canonical SMILES for 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole is C1=CCC(C2=C(C3C=CC(N4C5=C(C=CCC5)C5CCC=CC54)=C(C4N=C(C5=CCCC=C5)NC(C5CC=CCC5)=N4)C3)C(C3=CCCC=C3)=CCC2)C=C1.
What is the InChIKey of 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?
The InChIKey is OWHWCASKUOIDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N4/c1-5-18-35(19-6-1)40-28-17-29-41(36-20-7-2-8-21-36)48(40)39-32-33-47(55-45-30-15-13-26-42(45)43-27-14-16-31-46(43)55)44(34-39)51-53-49(37-22-9-3-10-23-37)52-50(54-51)38-24-11-4-12-25-38/h1,3,5-7,9,11,13,16,18,20-21,24-26,29,31-33,35,37,39,43,46,51H,2,4,8,10,12,14-15,17,19,22-23,27-28,30,34H2,(H,52,53,54).
What are the key properties of 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole has a molecular weight of 725.04 g/mol, XLogP of 11.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole is sourced from PubChem (CID 146428572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).