3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C60H44N4 — CID 172504182

About 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 172504182) has the molecular formula C60H44N4 and a molecular weight of 821.04 g/mol. Its IUPAC name is 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
• PubChem CID: 172504182
• Molecular Formula: C60H44N4
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.36
• IUPAC Name: 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
• SMILES: CC1(C)c2cc3ccc4ccccc4c3cc2-c2cc3c(cc21)nc(-c1ccc(N(c2ccccc2)c2cccc(N(c4ccccc4)c4ccccc4)c2)cc1)n3-c1ccccc1
• InChI: InChI=1S/C60H44N4/c1-60(2)55-36-43-31-30-41-18-15-16-29-51(41)52(43)38-53(55)54-39-58-57(40-56(54)60)61-59(64(58)47-25-13-6-14-26-47)42-32-34-48(35-33-42)63(46-23-11-5-12-24-46)50-28-17-27-49(37-50)62(44-19-7-3-8-20-44)45-21-9-4-10-22-45/h3-40H,1-2H3
• InChIKey: PYINSHNPVKEBPU-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The IUPAC name of 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 172504182) is 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

What is the SMILES notation for 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The canonical SMILES for 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is CC1(C)c2cc3ccc4ccccc4c3cc2-c2cc3c(cc21)nc(-c1ccc(N(c2ccccc2)c2cccc(N(c4ccccc4)c4ccccc4)c2)cc1)n3-c1ccccc1.

What is the InChIKey of 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The InChIKey is PYINSHNPVKEBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N4/c1-60(2)55-36-43-31-30-41-18-15-16-29-51(41)52(43)38-53(55)54-39-58-57(40-56(54)60)61-59(64(58)47-25-13-6-14-26-47)42-32-34-48(35-33-42)63(46-23-11-5-12-24-46)50-28-17-27-49(37-50)62(44-19-7-3-8-20-44)45-21-9-4-10-22-45/h3-40H,1-2H3.

What are the key properties of 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 821.04 g/mol, XLogP of 16.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-(15,15-dimethyl-21-phenyl-19,21-diazahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4,6,8,10,12,16,18(22),19,23-undecaen-20-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 172504182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).