5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine

About 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine

5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine (PubChem CID 144878796) has the molecular formula C66H43BN4O2 and a molecular weight of 934.91 g/mol. Its IUPAC name is 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

Compound Name	5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
PubChem CID	144878796
Molecular Formula	C66H43BN4O2
Molecular Weight	934.91 g/mol
Exact Mass	934.35
IUPAC Name	5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
SMILES	c1ccc(N(c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccccc3)c3cccc5c6ccccc6n(-c6ccccc6)c35)cc2O4)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1
InChI	InChI=1S/C66H43BN4O2/c1-5-20-44(21-6-1)68(58-34-17-30-52-50-28-13-15-32-56(50)70(65(52)58)46-24-9-3-10-25-46)48-38-40-54-62(42-48)72-60-36-19-37-61-64(60)67(54)55-41-39-49(43-63(55)73-61)69(45-22-7-2-8-23-45)59-35-18-31-53-51-29-14-16-33-57(51)71(66(53)59)47-26-11-4-12-27-47/h1-43H
InChIKey	MPVRHJWFDQAMGF-UHFFFAOYSA-N
XLogP	15.55
TPSA	34.80 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.91
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine (CID 144878796) is 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine is c1ccc(N(c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccccc3)c3cccc5c6ccccc6n(-c6ccccc6)c35)cc2O4)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The InChIKey is MPVRHJWFDQAMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43BN4O2/c1-5-20-44(21-6-1)68(58-34-17-30-52-50-28-13-15-32-56(50)70(65(52)58)46-24-9-3-10-25-46)48-38-40-54-62(42-48)72-60-36-19-37-61-64(60)67(54)55-41-39-49(43-63(55)73-61)69(45-22-7-2-8-23-45)59-35-18-31-53-51-29-14-16-33-57(51)71(66(53)59)47-26-11-4-12-27-47/h1-43H.

What are the key properties of 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine has a molecular weight of 934.91 g/mol, XLogP of 15.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 144878796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).