8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine

C68H52N2O — CID 58890404

About 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine

8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine (PubChem CID 58890404) has the molecular formula C68H52N2O and a molecular weight of 913.18 g/mol. Its IUPAC name is 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine.

Molecular Properties

• Compound Name: 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
• PubChem CID: 58890404
• Molecular Formula: C68H52N2O
• Molecular Weight: 913.18 g/mol
• Exact Mass: 912.41
• IUPAC Name: 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
• SMILES: CCC(C)Oc1ccc(N(c2ccc(C)cc2)c2ccc3c4c(-c5ccccc5)c5c6cccc7c(N(c8ccccc8)c8ccc(C)cc8)ccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1
• InChI: InChI=1S/C68H52N2O/c1-5-45(4)71-52-37-35-51(36-38-52)70(50-33-29-44(3)30-34-50)60-42-40-58-64-54(60)24-16-26-56(64)66-62(47-19-11-7-12-20-47)67-57-39-41-59(69(48-21-13-8-14-22-48)49-31-27-43(2)28-32-49)53-23-15-25-55(63(53)57)65(67)61(68(58)66)46-17-9-6-10-18-46/h6-42,45H,5H2,1-4H3
• InChIKey: WNOIATRFDSQVJB-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.18
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine?

The IUPAC name of 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine (CID 58890404) is 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine.

What is the SMILES notation for 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine?

The canonical SMILES for 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine is CCC(C)Oc1ccc(N(c2ccc(C)cc2)c2ccc3c4c(-c5ccccc5)c5c6cccc7c(N(c8ccccc8)c8ccc(C)cc8)ccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1.

What is the InChIKey of 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine?

The InChIKey is WNOIATRFDSQVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N2O/c1-5-45(4)71-52-37-35-51(36-38-52)70(50-33-29-44(3)30-34-50)60-42-40-58-64-54(60)24-16-26-56(64)66-62(47-19-11-7-12-20-47)67-57-39-41-59(69(48-21-13-8-14-22-48)49-31-27-43(2)28-32-49)53-23-15-25-55(63(53)57)65(67)61(68(58)66)46-17-9-6-10-18-46/h6-42,45H,5H2,1-4H3.

What are the key properties of 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine?

8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine has a molecular weight of 913.18 g/mol, XLogP of 19.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(4-butan-2-yloxyphenyl)-8-N,20-N-bis(4-methylphenyl)-20-N,3,15-triphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine is sourced from PubChem (CID 58890404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).