11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole

C53H46N5+ — CID 163866714

IUPAC11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole
SMILESC1=CC2c3ccccc3N(c3c4ccccc4cc4c3c3c(n4-c4ccc(C5=NC(C6C=CCCC6)NC(c6ccccc6)[NH2+]5)c5ccccc45)CCC=C3)C2C=C1
InChIInChI=1S/C53H45N5/c1-3-17-34(18-4-1)51-54-52(35-19-5-2-6-20-35)56-53(55-51)42-31-32-47(39-24-10-9-23-38(39)42)57-46-30-16-13-27-43(46)49-48(57)33-36-21-7-8-22-37(36)50(49)58-44-28-14-11-25-40(44)41-26-12-15-29-45(41)58/h1,3-5,7-15,17-19,21-29,31-33,35,40,44,51-52,54H,2,6,16,20,30H2,(H,55,56)/p+1
InChIKeyPHGOFSQGKSKNRD-UHFFFAOYSA-O
MW752.99 g/mol
LogP10.92
Rot. Bonds5

About 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole

11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole (PubChem CID 163866714) has the molecular formula C53H46N5+ and a molecular weight of 752.99 g/mol. Its IUPAC name is 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole.

Molecular Properties

Compound Name11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole
PubChem CID163866714
Molecular FormulaC53H46N5+
Molecular Weight752.99 g/mol
Exact Mass752.37
IUPAC Name11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole
SMILESC1=CC2c3ccccc3N(c3c4ccccc4cc4c3c3c(n4-c4ccc(C5=NC(C6C=CCCC6)NC(c6ccccc6)[NH2+]5)c5ccccc45)CCC=C3)C2C=C1
InChIInChI=1S/C53H45N5/c1-3-17-34(18-4-1)51-54-52(35-19-5-2-6-20-35)56-53(55-51)42-31-32-47(39-24-10-9-23-38(39)42)57-46-30-16-13-27-43(46)49-48(57)33-36-21-7-8-22-37(36)50(49)58-44-28-14-11-25-40(44)41-26-12-15-29-45(41)58/h1,3-5,7-15,17-19,21-29,31-33,35,40,44,51-52,54H,2,6,16,20,30H2,(H,55,56)/p+1
InChIKeyPHGOFSQGKSKNRD-UHFFFAOYSA-O
XLogP10.92
TPSA49.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 510.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole with MolForge

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Related Compounds

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9-[5-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-4-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]carbazole
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9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078

Frequently Asked Questions

What is the IUPAC name of 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole?
The IUPAC name of 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole (CID 163866714) is 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole.
What is the SMILES notation for 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole?
The canonical SMILES for 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole is C1=CC2c3ccccc3N(c3c4ccccc4cc4c3c3c(n4-c4ccc(C5=NC(C6C=CCCC6)NC(c6ccccc6)[NH2+]5)c5ccccc45)CCC=C3)C2C=C1.
What is the InChIKey of 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole?
The InChIKey is PHGOFSQGKSKNRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H45N5/c1-3-17-34(18-4-1)51-54-52(35-19-5-2-6-20-35)56-53(55-51)42-31-32-47(39-24-10-9-23-38(39)42)57-46-30-16-13-27-43(46)49-48(57)33-36-21-7-8-22-37(36)50(49)58-44-28-14-11-25-40(44)41-26-12-15-29-45(41)58/h1,3-5,7-15,17-19,21-29,31-33,35,40,44,51-52,54H,2,6,16,20,30H2,(H,55,56)/p+1.
What are the key properties of 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole?
11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole has a molecular weight of 752.99 g/mol, XLogP of 10.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole is sourced from PubChem (CID 163866714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).