(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine

C60H70Cl2N6O2 — CID 134815681

About (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine

(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine (PubChem CID 134815681) has the molecular formula C60H70Cl2N6O2 and a molecular weight of 978.17 g/mol. Its IUPAC name is (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine.

Molecular Properties

• Compound Name: (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine
• PubChem CID: 134815681
• Molecular Formula: C60H70Cl2N6O2
• Molecular Weight: 978.17 g/mol
• Exact Mass: 976.49
• IUPAC Name: (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine
• SMILES: CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)c1.CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H48N2O2.C27H22Cl2N4/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7;1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h9-10,17-18,22-24,26,34H,11-16,19H2,1-8H3,(H,35,37);3-17,31H,1-2H3/b;30-24+/t22?,23?,24?,26-,32+,33-;/m1./s1
• InChIKey: AYFJDYIVMFPGNL-XUONBBIXSA-N
• XLogP: 14.62
• TPSA: 100.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.17
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine?

The IUPAC name of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine (CID 134815681) is (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine.

What is the SMILES notation for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine?

The canonical SMILES for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine is CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)c1.CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1.

What is the InChIKey of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine?

The InChIKey is AYFJDYIVMFPGNL-XUONBBIXSA-N. The full InChI is InChI=1S/C33H48N2O2.C27H22Cl2N4/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7;1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h9-10,17-18,22-24,26,34H,11-16,19H2,1-8H3,(H,35,37);3-17,31H,1-2H3/b;30-24+/t22?,23?,24?,26-,32+,33-;/m1./s1.

What are the key properties of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine?

(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine has a molecular weight of 978.17 g/mol, XLogP of 14.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine is sourced from PubChem (CID 134815681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).