2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine

C44H51N3 — CID 130349285

About 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine

2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 130349285) has the molecular formula C44H51N3 and a molecular weight of 621.91 g/mol. Its IUPAC name is 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine
• PubChem CID: 130349285
• Molecular Formula: C44H51N3
• Molecular Weight: 621.91 g/mol
• Exact Mass: 621.41
• IUPAC Name: 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine
• SMILES: NC1=C(C2C=C(c3ccc4c(c3)c3c(n4C4C=CC=CC4)CCC=C3)CCC2[C@@H]2N[C@]2(C2=CC=CCC2)C2CCCCC2)CCC=C1
• InChI: InChI=1S/C44H51N3/c45-40-22-12-10-20-35(40)38-28-30(24-26-37(38)43-44(46-43,32-14-4-1-5-15-32)33-16-6-2-7-17-33)31-25-27-42-39(29-31)36-21-11-13-23-41(36)47(42)34-18-8-3-9-19-34/h1,3-4,8-9,11-12,14,18,21-22,25,27-29,33-34,37-38,43,46H,2,5-7,10,13,15-17,19-20,23-24,26,45H2/t34?,37?,38?,43-,44+/m0/s1
• InChIKey: XJXIRUZYZKFWLC-YXOYTLAASA-N
• XLogP: 10.20
• TPSA: 52.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.91
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine?

The IUPAC name of 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine (CID 130349285) is 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine?

The canonical SMILES for 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine is NC1=C(C2C=C(c3ccc4c(c3)c3c(n4C4C=CC=CC4)CCC=C3)CCC2[C@@H]2N[C@]2(C2=CC=CCC2)C2CCCCC2)CCC=C1.

What is the InChIKey of 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine?

The InChIKey is XJXIRUZYZKFWLC-YXOYTLAASA-N. The full InChI is InChI=1S/C44H51N3/c45-40-22-12-10-20-35(40)38-28-30(24-26-37(38)43-44(46-43,32-14-4-1-5-15-32)33-16-6-2-7-17-33)31-25-27-42-39(29-31)36-21-11-13-23-41(36)47(42)34-18-8-3-9-19-34/h1,3-4,8-9,11-12,14,18,21-22,25,27-29,33-34,37-38,43,46H,2,5-7,10,13,15-17,19-20,23-24,26,45H2/t34?,37?,38?,43-,44+/m0/s1.

What are the key properties of 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine?

2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 621.91 g/mol, XLogP of 10.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2S,3S)-3-cyclohexa-1,3-dien-1-yl-3-cyclohexylaziridin-2-yl]-3-(9-cyclohexa-2,4-dien-1-yl-7,8-dihydrocarbazol-3-yl)cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 130349285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).