8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]

C60H40B2N2Si — CID 164766541

IUPAC8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]
SMILESc1ccc(N2c3ccccc3B3c4ccccc4[Si]4(c5ccccc5B(c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)c5ccccc54)c4cccc2c43)cc1
InChIInChI=1S/C60H40B2N2Si/c1-3-18-44(19-4-1)63-52-27-12-7-22-46(52)47-39-36-42(40-55(47)63)41-34-37-43(38-35-41)61-49-24-9-14-30-56(49)65(57-31-15-10-25-50(57)61)58-32-16-11-26-51(58)62-48-23-8-13-28-53(48)64(45-20-5-2-6-21-45)54-29-17-33-59(65)60(54)62/h1-40H
InChIKeyONZLADQXTNILRU-UHFFFAOYSA-N
MW838.70 g/mol
LogP7.27
Rot. Bonds4

About 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]

8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] (PubChem CID 164766541) has the molecular formula C60H40B2N2Si and a molecular weight of 838.70 g/mol. Its IUPAC name is 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine].

Molecular Properties

Compound Name8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]
PubChem CID164766541
Molecular FormulaC60H40B2N2Si
Molecular Weight838.70 g/mol
Exact Mass838.31
IUPAC Name8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]
SMILESc1ccc(N2c3ccccc3B3c4ccccc4[Si]4(c5ccccc5B(c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)c5ccccc54)c4cccc2c43)cc1
InChIInChI=1S/C60H40B2N2Si/c1-3-18-44(19-4-1)63-52-27-12-7-22-46(52)47-39-36-42(40-55(47)63)41-34-37-43(38-35-41)61-49-24-9-14-30-56(49)65(57-31-15-10-25-50(57)61)58-32-16-11-26-51(58)62-48-23-8-13-28-53(48)64(45-20-5-2-6-21-45)54-29-17-33-59(65)60(54)62/h1-40H
InChIKeyONZLADQXTNILRU-UHFFFAOYSA-N
XLogP7.27
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.70
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] with MolForge

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Related Compounds

8-phenyl-10'-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]
CID 164766594
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
CID 155618088
5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine
CID 58511406
8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
CID 164766598
5,17-di(carbazol-9-yl)-8,14-bis(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-nonaene
CID 155702300
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
4-(3,6-diphenylcarbazol-9-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 153317527
8-phenyl-14-(4-triphenylen-2-ylphenyl)-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 171740535
11-(9-phenylcarbazol-1-yl)-8,14-bis(4-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 164936300
2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine
CID 140630593
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]?
The IUPAC name of 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] (CID 164766541) is 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine].
What is the SMILES notation for 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]?
The canonical SMILES for 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] is c1ccc(N2c3ccccc3B3c4ccccc4[Si]4(c5ccccc5B(c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)c5ccccc54)c4cccc2c43)cc1.
What is the InChIKey of 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]?
The InChIKey is ONZLADQXTNILRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40B2N2Si/c1-3-18-44(19-4-1)63-52-27-12-7-22-46(52)47-39-36-42(40-55(47)63)41-34-37-43(38-35-41)61-49-24-9-14-30-56(49)65(57-31-15-10-25-50(57)61)58-32-16-11-26-51(58)62-48-23-8-13-28-53(48)64(45-20-5-2-6-21-45)54-29-17-33-59(65)60(54)62/h1-40H.
What are the key properties of 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]?
8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] has a molecular weight of 838.70 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine] is sourced from PubChem (CID 164766541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).