8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine

C72H60N2 — CID 89104627

About 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine

8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine (PubChem CID 89104627) has the molecular formula C72H60N2 and a molecular weight of 953.29 g/mol. Its IUPAC name is 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine.

Molecular Properties

• Compound Name: 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
• PubChem CID: 89104627
• Molecular Formula: C72H60N2
• Molecular Weight: 953.29 g/mol
• Exact Mass: 952.48
• IUPAC Name: 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
• SMILES: C1=CCCC(C2(C3C=CC=CC3)c3cc(N(C4=CCCC=C4)C4C=CC=CC4)ccc3-c3cc4c(c5cccc2c35)-c2ccc(N(c3ccccc3)C3C=CC=CC3)cc2C4(c2ccccc2)c2ccccc2)=C1
• InChI: InChI=1S/C72H60N2/c1-9-26-51(27-10-1)71(52-28-11-2-12-29-52)65-43-25-42-63-69-62-47-45-60(74(57-38-21-7-22-39-57)58-40-23-8-24-41-58)49-67(62)72(53-30-13-3-14-31-53,54-32-15-4-16-33-54)68(69)50-64(70(63)65)61-46-44-59(48-66(61)71)73(55-34-17-5-18-35-55)56-36-19-6-20-37-56/h1-5,7-11,13-19,21-26,28,30-34,36-40,42-51,55,58H,6,12,20,27,29,35,41H2
• InChIKey: GJFQYWAIDIOXET-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.29
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?

The IUPAC name of 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine (CID 89104627) is 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine.

What is the SMILES notation for 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?

The canonical SMILES for 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine is C1=CCCC(C2(C3C=CC=CC3)c3cc(N(C4=CCCC=C4)C4C=CC=CC4)ccc3-c3cc4c(c5cccc2c35)-c2ccc(N(c3ccccc3)C3C=CC=CC3)cc2C4(c2ccccc2)c2ccccc2)=C1.

What is the InChIKey of 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?

The InChIKey is GJFQYWAIDIOXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2/c1-9-26-51(27-10-1)71(52-28-11-2-12-29-52)65-43-25-42-63-69-62-47-45-60(74(57-38-21-7-22-39-57)58-40-23-8-24-41-58)49-67(62)72(53-30-13-3-14-31-53,54-32-15-4-16-33-54)68(69)50-64(70(63)65)61-46-44-59(48-66(61)71)73(55-34-17-5-18-35-55)56-36-19-6-20-37-56/h1-5,7-11,13-19,21-26,28,30-34,36-40,42-51,55,58H,6,12,20,27,29,35,41H2.

What are the key properties of 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?

8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine has a molecular weight of 953.29 g/mol, XLogP of 17.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine is sourced from PubChem (CID 89104627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).