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

C54H36BN3O — CID 156677104

IUPACN,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
SMILESc1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2c(cc(-c4ccccc4)cc2N5c2ccccc2)O3)cc1
InChIInChI=1S/C54H36BN3O/c1-7-19-37(20-8-1)39-31-46-53-50(33-39)59-51-34-40(38-21-9-2-10-22-38)32-47-54(51)55(53)52-48(57(46)43-27-15-5-16-28-43)35-45(36-49(52)58(47)44-29-17-6-18-30-44)56(41-23-11-3-12-24-41)42-25-13-4-14-26-42/h1-36H
InChIKeyIFIRIITUQATRPO-UHFFFAOYSA-N
MW753.71 g/mol
LogP12.68
Rot. Bonds7

About 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

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 (PubChem CID 156677104) has the molecular formula C54H36BN3O and a molecular weight of 753.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID156677104
Molecular FormulaC54H36BN3O
Molecular Weight753.71 g/mol
Exact Mass753.30
IUPAC NameN,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
SMILESc1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2c(cc(-c4ccccc4)cc2N5c2ccccc2)O3)cc1
InChIInChI=1S/C54H36BN3O/c1-7-19-37(20-8-1)39-31-46-53-50(33-39)59-51-34-40(38-21-9-2-10-22-38)32-47-54(51)55(53)52-48(57(46)43-27-15-5-16-28-43)35-45(36-49(52)58(47)44-29-17-6-18-30-44)56(41-23-11-3-12-24-41)42-25-13-4-14-26-42/h1-36H
InChIKeyIFIRIITUQATRPO-UHFFFAOYSA-N
XLogP12.68
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.71
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5,11,14,22-tetraphenyl-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),15,17,19-nonaene
CID 140849562
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
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
N,N,14-triphenyl-8-oxa-14-aza-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 164807342
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-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 164802412
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
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
CID 163580524
N,N,16,22-tetraphenyl-5,12-dioxa-16,22-diaza-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 155654386
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,22-pentakis-phenyl-12,28-dioxa-18,22-diaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732816
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
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-18,22-dioxa-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 164802365
15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732882

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2c(cc(-c4ccccc4)cc2N5c2ccccc2)O3)cc1.
What is the InChIKey of 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?
The InChIKey is IFIRIITUQATRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BN3O/c1-7-19-37(20-8-1)39-31-46-53-50(33-39)59-51-34-40(38-21-9-2-10-22-38)32-47-54(51)55(53)52-48(57(46)43-27-15-5-16-28-43)35-45(36-49(52)58(47)44-29-17-6-18-30-44)56(41-23-11-3-12-24-41)42-25-13-4-14-26-42/h1-36H.
What are the key properties of 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?
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 has a molecular weight of 753.71 g/mol, XLogP of 12.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156677104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).