5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine

C55H46N2 — CID 121431370

About 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine

5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine (PubChem CID 121431370) has the molecular formula C55H46N2 and a molecular weight of 734.99 g/mol. Its IUPAC name is 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine.

Molecular Properties

• Compound Name: 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
• PubChem CID: 121431370
• Molecular Formula: C55H46N2
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.37
• IUPAC Name: 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
• SMILES: Cc1ccc(C)c(N(c2ccccc2)c2ccc3c4c(c5ccccc5c3c2)-c2cc(N(c3ccccc3)c3cc(C)ccc3C)c3ccccc3c2C4(C)C)c1
• InChI: InChI=1S/C55H46N2/c1-35-25-27-37(3)49(31-35)56(39-17-9-7-10-18-39)41-29-30-46-47(33-41)42-21-13-15-23-44(42)52-48-34-51(43-22-14-16-24-45(43)53(48)55(5,6)54(46)52)57(40-19-11-8-12-20-40)50-32-36(2)26-28-38(50)4/h7-34H,1-6H3
• InChIKey: PHBKWYDZSJZZFA-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.99
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine?

The IUPAC name of 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine (CID 121431370) is 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine.

What is the SMILES notation for 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine?

The canonical SMILES for 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine is Cc1ccc(C)c(N(c2ccccc2)c2ccc3c4c(c5ccccc5c3c2)-c2cc(N(c3ccccc3)c3cc(C)ccc3C)c3ccccc3c2C4(C)C)c1.

What is the InChIKey of 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine?

The InChIKey is PHBKWYDZSJZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N2/c1-35-25-27-37(3)49(31-35)56(39-17-9-7-10-18-39)41-29-30-46-47(33-41)42-21-13-15-23-44(42)52-48-34-51(43-22-14-16-24-45(43)53(48)55(5,6)54(46)52)57(40-19-11-8-12-20-40)50-32-36(2)26-28-38(50)4/h7-34H,1-6H3.

What are the key properties of 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine?

5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine has a molecular weight of 734.99 g/mol, XLogP of 15.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine is sourced from PubChem (CID 121431370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).