N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine

About N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine

N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine (PubChem CID 164715397) has the molecular formula C92H66BN3 and a molecular weight of 1224.37 g/mol. Its IUPAC name is N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine.

Molecular Properties

Compound Name	N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine
PubChem CID	164715397
Molecular Formula	C92H66BN3
Molecular Weight	1224.37 g/mol
Exact Mass	1223.53
IUPAC Name	N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine
SMILES	c1ccc(-c2ccc3c(c2)N(c2ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChI	InChI=1S/C92H66BN3/c1-11-31-67(32-12-1)69-51-61-84-86(63-69)95(81-57-53-77(54-58-81)91(71-35-15-3-16-36-71,72-37-17-4-18-38-72)73-39-19-5-20-40-73)88-65-83(94(79-47-27-9-28-48-79)80-49-29-10-30-50-80)66-89-90(88)93(84)85-62-52-70(68-33-13-2-14-34-68)64-87(85)96(89)82-59-55-78(56-60-82)92(74-41-21-6-22-42-74,75-43-23-7-24-44-75)76-45-25-8-26-46-76/h1-66H
InChIKey	KKYKDACUFRBFJR-UHFFFAOYSA-N
XLogP	21.34
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	15
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.37
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine?

The IUPAC name of N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine (CID 164715397) is N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine.

What is the SMILES notation for N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine?

The canonical SMILES for N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine is c1ccc(-c2ccc3c(c2)N(c2ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine?

The InChIKey is KKYKDACUFRBFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H66BN3/c1-11-31-67(32-12-1)69-51-61-84-86(63-69)95(81-57-53-77(54-58-81)91(71-35-15-3-16-36-71,72-37-17-4-18-38-72)73-39-19-5-20-40-73)88-65-83(94(79-47-27-9-28-48-79)80-49-29-10-30-50-80)66-89-90(88)93(84)85-62-52-70(68-33-13-2-14-34-68)64-87(85)96(89)82-59-55-78(56-60-82)92(74-41-21-6-22-42-74,75-43-23-7-24-44-75)76-45-25-8-26-46-76/h1-66H.

What are the key properties of N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine?

N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine has a molecular weight of 1224.37 g/mol, XLogP of 21.34, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-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-11-amine is sourced from PubChem (CID 164715397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).