23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine

C58H46N2 — CID 134382112

About 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine

23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine (PubChem CID 134382112) has the molecular formula C58H46N2 and a molecular weight of 771.02 g/mol. Its IUPAC name is 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine.

Molecular Properties

• Compound Name: 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
• PubChem CID: 134382112
• Molecular Formula: C58H46N2
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.37
• IUPAC Name: 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
• SMILES: CC(C)=C/C=C(\C)N(c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1)c1ccc2c(c1)-c1cc3c4ccccc4c4ccccc4c3cc1C2(C)C
• InChI: InChI=1S/C58H46N2/c1-37(2)23-24-38(3)59(42-28-25-39(26-29-42)40-27-32-57-53(33-40)48-21-13-14-22-56(48)60(57)41-15-7-6-8-16-41)43-30-31-54-51(34-43)52-35-49-46-19-11-9-17-44(46)45-18-10-12-20-47(45)50(49)36-55(52)58(54,4)5/h6-36H,1-5H3/b38-24+
• InChIKey: CXCNSERYQBDARW-RQXXSLPSSA-N
• XLogP: 16.22
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?

The IUPAC name of 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine (CID 134382112) is 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine.

What is the SMILES notation for 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?

The canonical SMILES for 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine is CC(C)=C/C=C(\C)N(c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1)c1ccc2c(c1)-c1cc3c4ccccc4c4ccccc4c3cc1C2(C)C.

What is the InChIKey of 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?

The InChIKey is CXCNSERYQBDARW-RQXXSLPSSA-N. The full InChI is InChI=1S/C58H46N2/c1-37(2)23-24-38(3)59(42-28-25-39(26-29-42)40-27-32-57-53(33-40)48-21-13-14-22-56(48)60(57)41-15-7-6-8-16-41)43-30-31-54-51(34-43)52-35-49-46-19-11-9-17-44(46)45-18-10-12-20-47(45)50(49)36-55(52)58(54,4)5/h6-36H,1-5H3/b38-24+.

What are the key properties of 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?

23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine has a molecular weight of 771.02 g/mol, XLogP of 16.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23,23-dimethyl-N-[(2E)-5-methylhexa-2,4-dien-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine is sourced from PubChem (CID 134382112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).