6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine

C48H38N4 — CID 70923164

About 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine

6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine (PubChem CID 70923164) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine.

Molecular Properties

• Compound Name: 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
• PubChem CID: 70923164
• Molecular Formula: C48H38N4
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.31
• IUPAC Name: 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
• SMILES: Cn1c2cc(N(C3=CC=CCC3)c3ccccc3)ccc2c2c3ccccc3c3c4ccc(N(c5ccccc5)c5ccccc5)cc4n(C)c3c21
• InChI: InChI=1S/C48H38N4/c1-49-43-31-37(51(33-17-7-3-8-18-33)34-19-9-4-10-20-34)27-29-41(43)45-39-25-15-16-26-40(39)46-42-30-28-38(32-44(42)50(2)48(46)47(45)49)52(35-21-11-5-12-22-35)36-23-13-6-14-24-36/h3-13,15-23,25-32H,14,24H2,1-2H3
• InChIKey: JRQCOVWFJBQARJ-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine?

The IUPAC name of 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine (CID 70923164) is 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine.

What is the SMILES notation for 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine?

The canonical SMILES for 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine is Cn1c2cc(N(C3=CC=CCC3)c3ccccc3)ccc2c2c3ccccc3c3c4ccc(N(c5ccccc5)c5ccccc5)cc4n(C)c3c21.

What is the InChIKey of 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine?

The InChIKey is JRQCOVWFJBQARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4/c1-49-43-31-37(51(33-17-7-3-8-18-33)34-19-9-4-10-20-34)27-29-41(43)45-39-25-15-16-26-40(39)46-42-30-28-38(32-44(42)50(2)48(46)47(45)49)52(35-21-11-5-12-22-35)36-23-13-6-14-24-36/h3-13,15-23,25-32H,14,24H2,1-2H3.

What are the key properties of 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine?

6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine has a molecular weight of 670.86 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine is sourced from PubChem (CID 70923164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).