14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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

About 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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

14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 146958531) has the molecular formula C63H55BN2O and a molecular weight of 866.96 g/mol. Its IUPAC name is 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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	14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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	146958531
Molecular Formula	C63H55BN2O
Molecular Weight	866.96 g/mol
Exact Mass	866.44
IUPAC Name	14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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	Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c4ccccc4)cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1O2
InChI	InChI=1S/C63H55BN2O/c1-42-34-58-61-60(35-42)67-59-41-52(65(50-24-16-10-17-25-50)51-26-18-11-19-27-51)30-31-54(59)64(61)55-39-46(44-22-14-9-15-23-44)29-33-57(55)66(58)56-32-28-45(43-20-12-8-13-21-43)38-53(56)47-36-48(62(2,3)4)40-49(37-47)63(5,6)7/h8-41H,1-7H3
InChIKey	AKCUFHSCTKHNON-UHFFFAOYSA-N
XLogP	15.47
TPSA	15.71 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 146958531) is 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c4ccccc4)cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1O2.

What is the InChIKey of 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 AKCUFHSCTKHNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55BN2O/c1-42-34-58-61-60(35-42)67-59-41-52(65(50-24-16-10-17-25-50)51-26-18-11-19-27-51)30-31-54(59)64(61)55-39-46(44-22-14-9-15-23-44)29-33-57(55)66(58)56-32-28-45(43-20-12-8-13-21-43)38-53(56)47-36-48(62(2,3)4)40-49(37-47)63(5,6)7/h8-41H,1-7H3.

What are the key properties of 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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?

14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 866.96 g/mol, XLogP of 15.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-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 146958531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).