18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C63H70N2 — CID 167083428

About 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 167083428) has the molecular formula C63H70N2 and a molecular weight of 855.27 g/mol. Its IUPAC name is 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

• Compound Name: 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• PubChem CID: 167083428
• Molecular Formula: C63H70N2
• Molecular Weight: 855.27 g/mol
• Exact Mass: 854.55
• IUPAC Name: 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• SMILES: CC(C)(C)C1=CCC(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2c-3c3ccccc3c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc23)C=C1
• InChI: InChI=1S/C63H70N2/c1-59(2,3)41-19-27-45(28-20-41)64(46-29-21-42(22-30-46)60(4,5)6)49-35-37-53-55(39-49)51-17-15-16-18-52(51)57-54-38-36-50(40-56(54)63(13,14)58(53)57)65(47-31-23-43(24-32-47)61(7,8)9)48-33-25-44(26-34-48)62(10,11)12/h15-33,35-40,48H,34H2,1-14H3
• InChIKey: UDSRDZYCOHYWBK-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.27
LogP ≤ 5	18.10
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 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The IUPAC name of 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 167083428) is 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

What is the SMILES notation for 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The canonical SMILES for 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is CC(C)(C)C1=CCC(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2c-3c3ccccc3c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc23)C=C1.

What is the InChIKey of 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The InChIKey is UDSRDZYCOHYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70N2/c1-59(2,3)41-19-27-45(28-20-41)64(46-29-21-42(22-30-46)60(4,5)6)49-35-37-53-55(39-49)51-17-15-16-18-52(51)57-54-38-36-50(40-56(54)63(13,14)58(53)57)65(47-31-23-43(24-32-47)61(7,8)9)48-33-25-44(26-34-48)62(10,11)12/h15-33,35-40,48H,34H2,1-14H3.

What are the key properties of 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 855.27 g/mol, XLogP of 18.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 167083428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).