9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole

C50H47N5 — CID 146428595

IUPAC9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole
SMILESC1=CC[C@@H](C2=NC(C3=CCCC=C3)NC(C3C=C(C4=CC(c5ccccc5)CCC4c4ccccc4)C=NC3n3c4ccccc4c4ccccc43)N2)C=C1
InChIInChI=1S/C50H47N5/c1-5-17-34(18-6-1)38-29-30-40(35-19-7-2-8-20-35)43(31-38)39-32-44(50(51-33-39)55-45-27-15-13-25-41(45)42-26-14-16-28-46(42)55)49-53-47(36-21-9-3-10-22-36)52-48(54-49)37-23-11-4-12-24-37/h1-3,5-11,13-21,23-28,31-33,36,38,40,44,48-50,54H,4,12,22,29-30H2,(H,52,53)/t36-,38?,40?,44?,48?,49?,50?/m0/s1
InChIKeyKHKKNKDVYGELJM-PUYHOYEFSA-N
MW717.96 g/mol
LogP10.86
Rot. Bonds7

About 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole

9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole (PubChem CID 146428595) has the molecular formula C50H47N5 and a molecular weight of 717.96 g/mol. Its IUPAC name is 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole.

Molecular Properties

Compound Name9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole
PubChem CID146428595
Molecular FormulaC50H47N5
Molecular Weight717.96 g/mol
Exact Mass717.38
IUPAC Name9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole
SMILESC1=CC[C@@H](C2=NC(C3=CCCC=C3)NC(C3C=C(C4=CC(c5ccccc5)CCC4c4ccccc4)C=NC3n3c4ccccc4c4ccccc43)N2)C=C1
InChIInChI=1S/C50H47N5/c1-5-17-34(18-6-1)38-29-30-40(35-19-7-2-8-20-35)43(31-38)39-32-44(50(51-33-39)55-45-27-15-13-25-41(45)42-26-14-16-28-46(42)55)49-53-47(36-21-9-3-10-22-36)52-48(54-49)37-23-11-4-12-24-37/h1-3,5-11,13-21,23-28,31-33,36,38,40,44,48-50,54H,4,12,22,29-30H2,(H,52,53)/t36-,38?,40?,44?,48?,49?,50?/m0/s1
InChIKeyKHKKNKDVYGELJM-PUYHOYEFSA-N
XLogP10.86
TPSA53.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.96
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole with MolForge

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Related Compounds

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CID 145993722
CID 183273
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CID 183275
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CID 9886609
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CID 44426124
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CID 44512441
CID 44512441

Frequently Asked Questions

What is the IUPAC name of 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole?
The IUPAC name of 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole (CID 146428595) is 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole.
What is the SMILES notation for 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole?
The canonical SMILES for 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole is C1=CC[C@@H](C2=NC(C3=CCCC=C3)NC(C3C=C(C4=CC(c5ccccc5)CCC4c4ccccc4)C=NC3n3c4ccccc4c4ccccc43)N2)C=C1.
What is the InChIKey of 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole?
The InChIKey is KHKKNKDVYGELJM-PUYHOYEFSA-N. The full InChI is InChI=1S/C50H47N5/c1-5-17-34(18-6-1)38-29-30-40(35-19-7-2-8-20-35)43(31-38)39-32-44(50(51-33-39)55-45-27-15-13-25-41(45)42-26-14-16-28-46(42)55)49-53-47(36-21-9-3-10-22-36)52-48(54-49)37-23-11-4-12-24-37/h1-3,5-11,13-21,23-28,31-33,36,38,40,44,48-50,54H,4,12,22,29-30H2,(H,52,53)/t36-,38?,40?,44?,48?,49?,50?/m0/s1.
What are the key properties of 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole?
9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole has a molecular weight of 717.96 g/mol, XLogP of 10.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[6-[(1R)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3,6-diphenylcyclohexen-1-yl)-2,3-dihydropyridin-2-yl]carbazole is sourced from PubChem (CID 146428595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).