11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C59H64BN3 — CID 168994060

About 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 168994060) has the molecular formula C59H64BN3 and a molecular weight of 825.99 g/mol. Its IUPAC name is 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 168994060
• Molecular Formula: C59H64BN3
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.52
• IUPAC Name: 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: C/C=C/Nc1ccc2c(c1)N(C1=CCC(C(C)(C)C)C=C1)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(-c2ccc(CC)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C59H64BN3/c1-12-33-61-46-26-31-50-53(38-46)63(48-29-23-43(24-30-48)57(3,4)5)55-37-45(59(9,10)11)36-54-56(55)60(50)51-35-44(58(6,7)8)25-32-52(51)62(54)47-27-21-40(22-28-47)42-20-19-39(13-2)49(34-42)41-17-15-14-16-18-41/h12,14-23,25-38,43,61H,13,24H2,1-11H3/b33-12+
• InChIKey: XXDSRDGEGITZTR-RVDKCFQWSA-N
• XLogP: 14.38
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 168994060) is 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is C/C=C/Nc1ccc2c(c1)N(C1=CCC(C(C)(C)C)C=C1)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(-c2ccc(CC)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is XXDSRDGEGITZTR-RVDKCFQWSA-N. The full InChI is InChI=1S/C59H64BN3/c1-12-33-61-46-26-31-50-53(38-46)63(48-29-23-43(24-30-48)57(3,4)5)55-37-45(59(9,10)11)36-54-56(55)60(50)51-35-44(58(6,7)8)25-32-52(51)62(54)47-27-21-40(22-28-47)42-20-19-39(13-2)49(34-42)41-17-15-14-16-18-41/h12,14-23,25-38,43,61H,13,24H2,1-11H3/b33-12+.

What are the key properties of 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 825.99 g/mol, XLogP of 14.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-[4-(4-ethyl-3-phenylphenyl)phenyl]-N-[(E)-prop-1-enyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 168994060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).