N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline

About N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline

N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline (PubChem CID 155654550) has the molecular formula C54H36BNO2 and a molecular weight of 741.70 g/mol. Its IUPAC name is N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline.

Molecular Properties

Compound Name	N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline
PubChem CID	155654550
Molecular Formula	C54H36BNO2
Molecular Weight	741.70 g/mol
Exact Mass	741.28
IUPAC Name	N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline
SMILES	c1ccc(-c2ccc3c(c2)Oc2c(-c4ccccc4)cc(-c4ccccc4)c4c2B3c2ccc(-c3ccc(N(c5ccccc5)c5ccccc5)cc3)cc2O4)cc1
InChI	InChI=1S/C54H36BNO2/c1-6-16-37(17-7-1)41-28-32-48-50(34-41)57-53-46(39-18-8-2-9-19-39)36-47(40-20-10-3-11-21-40)54-52(53)55(48)49-33-29-42(35-51(49)58-54)38-26-30-45(31-27-38)56(43-22-12-4-13-23-43)44-24-14-5-15-25-44/h1-36H
InChIKey	ZHYWVPHBTPAAJV-UHFFFAOYSA-N
XLogP	12.55
TPSA	21.70 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.70
LogP ≤ 5	12.55
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 N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline?

The IUPAC name of N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline (CID 155654550) is N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline.

What is the SMILES notation for N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline?

The canonical SMILES for N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline is c1ccc(-c2ccc3c(c2)Oc2c(-c4ccccc4)cc(-c4ccccc4)c4c2B3c2ccc(-c3ccc(N(c5ccccc5)c5ccccc5)cc3)cc2O4)cc1.

What is the InChIKey of N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline?

The InChIKey is ZHYWVPHBTPAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BNO2/c1-6-16-37(17-7-1)41-28-32-48-50(34-41)57-53-46(39-18-8-2-9-19-39)36-47(40-20-10-3-11-21-40)54-52(53)55(48)49-33-29-42(35-51(49)58-54)38-26-30-45(31-27-38)56(43-22-12-4-13-23-43)44-24-14-5-15-25-44/h1-36H.

What are the key properties of N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline?

N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline has a molecular weight of 741.70 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-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-yl)aniline is sourced from PubChem (CID 155654550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).