bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane

C66H45B2N4PS — CID 158568295

IUPACbis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1)c1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1
InChIInChI=1S/C66H45B2N4PS/c74-73(50-30-14-5-15-31-50,51-40-42-59-55(44-51)67-53-32-16-18-34-57(53)69(46-22-6-1-7-23-46)61-36-20-38-63(65(61)67)71(59)48-26-10-3-11-27-48)52-41-43-60-56(45-52)68-54-33-17-19-35-58(54)70(47-24-8-2-9-25-47)62-37-21-39-64(66(62)68)72(60)49-28-12-4-13-29-49/h1-45H
InChIKeyYQUSPVHQRWCYEM-UHFFFAOYSA-N
MW978.78 g/mol
LogP11.61
Rot. Bonds7

About bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane

bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 158568295) has the molecular formula C66H45B2N4PS and a molecular weight of 978.78 g/mol. Its IUPAC name is bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane
PubChem CID158568295
Molecular FormulaC66H45B2N4PS
Molecular Weight978.78 g/mol
Exact Mass978.33
IUPAC Namebis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1)c1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1
InChIInChI=1S/C66H45B2N4PS/c74-73(50-30-14-5-15-31-50,51-40-42-59-55(44-51)67-53-32-16-18-34-57(53)69(46-22-6-1-7-23-46)61-36-20-38-63(65(61)67)71(59)48-26-10-3-11-27-48)52-41-43-60-56(45-52)68-54-33-17-19-35-58(54)70(47-24-8-2-9-25-47)62-37-21-39-64(66(62)68)72(60)49-28-12-4-13-29-49/h1-45H
InChIKeyYQUSPVHQRWCYEM-UHFFFAOYSA-N
XLogP11.61
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.78
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane with MolForge

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Related Compounds

5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
12,18,22,28-tetraphenyl-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
CID 123419959
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
CID 162505107
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
18,22-bis(4-methylphenyl)-12,28-diphenyl-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
CID 142466941
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317378
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
11-fluoro-8,14-diphenyl-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-nonaene
CID 168836129
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
[17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[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]-diphenyl-sulfanylidene-λ5-phosphane
CID 153424861
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
8,14-diphenyl-11-(3-phenylphenyl)-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-nonaene
CID 123824531

Frequently Asked Questions

What is the IUPAC name of bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane (CID 158568295) is bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1)c1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1.
What is the InChIKey of bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is YQUSPVHQRWCYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45B2N4PS/c74-73(50-30-14-5-15-31-50,51-40-42-59-55(44-51)67-53-32-16-18-34-57(53)69(46-22-6-1-7-23-46)61-36-20-38-63(65(61)67)71(59)48-26-10-3-11-27-48)52-41-43-60-56(45-52)68-54-33-17-19-35-58(54)70(47-24-8-2-9-25-47)62-37-21-39-64(66(62)68)72(60)49-28-12-4-13-29-49/h1-45H.
What are the key properties of bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane?
bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 978.78 g/mol, XLogP of 11.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 158568295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).