N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C54H38BN3 — CID 160636400

IUPACN,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESc1ccc(-c2cccc3c2B2c4c(-c5ccccc5)cccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1
InChIInChI=1S/C54H38BN3/c1-7-21-39(22-8-1)46-33-19-35-48-52(46)55-53-47(40-23-9-2-10-24-40)34-20-36-49(53)58(44-31-17-6-18-32-44)51-38-45(37-50(54(51)55)57(48)43-29-15-5-16-30-43)56(41-25-11-3-12-26-41)42-27-13-4-14-28-42/h1-38H
InChIKeyRIOZPIBCLYFPOR-UHFFFAOYSA-N
MW739.73 g/mol
LogP12.57
Rot. Bonds7

About N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 160636400) has the molecular formula C54H38BN3 and a molecular weight of 739.73 g/mol. Its IUPAC name is N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound NameN,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID160636400
Molecular FormulaC54H38BN3
Molecular Weight739.73 g/mol
Exact Mass739.32
IUPAC NameN,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESc1ccc(-c2cccc3c2B2c4c(-c5ccccc5)cccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1
InChIInChI=1S/C54H38BN3/c1-7-21-39(22-8-1)46-33-19-35-48-52(46)55-53-47(40-23-9-2-10-24-40)34-20-36-49(53)58(44-31-17-6-18-32-44)51-38-45(37-50(54(51)55)57(48)43-29-15-5-16-30-43)56(41-25-11-3-12-26-41)42-27-13-4-14-28-42/h1-38H
InChIKeyRIOZPIBCLYFPOR-UHFFFAOYSA-N
XLogP12.57
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.73
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
CID 159024197
N,N,5,11,14,22-hexakis-phenyl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine
CID 156677104
5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine
CID 140849207
10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine
CID 58511403
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164732946
5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849110
22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,18,28-hexakis-phenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162704602
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 164962690
15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 166011322
N,N,5,12,16,22-hexakis-phenyl-5,12,16,22-tetraza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654379
20-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164802447
8-[3,5-bis(triphenylsilyl)phenyl]-14-(2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine
CID 168783990

Frequently Asked Questions

What is the IUPAC name of N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 160636400) is N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is c1ccc(-c2cccc3c2B2c4c(-c5ccccc5)cccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1.
What is the InChIKey of N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is RIOZPIBCLYFPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38BN3/c1-7-21-39(22-8-1)46-33-19-35-48-52(46)55-53-47(40-23-9-2-10-24-40)34-20-36-49(53)58(44-31-17-6-18-32-44)51-38-45(37-50(54(51)55)57(48)43-29-15-5-16-30-43)56(41-25-11-3-12-26-41)42-27-13-4-14-28-42/h1-38H.
What are the key properties of N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 739.73 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 160636400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).