8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C87H62BN3OS — CID 153497551

IUPAC8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N4c5ccc(-c6cccc7c6sc6ccccc67)cc5B5c6cc(-c7cccc8c7oc7ccccc78)ccc6N(c6ccc(-n7c8ccccc8c8ccccc87)cc6)c6cc(C7CCCCC7)cc4c65)cc3)cc21
InChIInChI=1S/C87H62BN3OS/c1-87(2)72-29-11-6-20-64(72)65-45-36-55(48-73(65)87)54-34-39-59(40-35-54)90-79-47-38-57(63-26-17-28-71-69-24-10-15-33-83(69)93-86(63)71)50-75(79)88-74-49-56(62-25-16-27-70-68-23-9-14-32-82(68)92-85(62)70)37-46-78(74)91(81-52-58(51-80(90)84(81)88)53-18-4-3-5-19-53)61-43-41-60(42-44-61)89-76-30-12-7-21-66(76)67-22-8-13-31-77(67)89/h6-17,20-53H,3-5,18-19H2,1-2H3
InChIKeyPCRXMHNPASWBDF-UHFFFAOYSA-N
MW1208.35 g/mol
LogP22.49
Rot. Bonds7

About 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 153497551) has the molecular formula C87H62BN3OS and a molecular weight of 1208.35 g/mol. Its IUPAC name is 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID153497551
Molecular FormulaC87H62BN3OS
Molecular Weight1208.35 g/mol
Exact Mass1207.47
IUPAC Name8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N4c5ccc(-c6cccc7c6sc6ccccc67)cc5B5c6cc(-c7cccc8c7oc7ccccc78)ccc6N(c6ccc(-n7c8ccccc8c8ccccc87)cc6)c6cc(C7CCCCC7)cc4c65)cc3)cc21
InChIInChI=1S/C87H62BN3OS/c1-87(2)72-29-11-6-20-64(72)65-45-36-55(48-73(65)87)54-34-39-59(40-35-54)90-79-47-38-57(63-26-17-28-71-69-24-10-15-33-83(69)93-86(63)71)50-75(79)88-74-49-56(62-25-16-27-70-68-23-9-14-32-82(68)92-85(62)70)37-46-78(74)91(81-52-58(51-80(90)84(81)88)53-18-4-3-5-19-53)61-43-41-60(42-44-61)89-76-30-12-7-21-66(76)67-22-8-13-31-77(67)89/h6-17,20-53H,3-5,18-19H2,1-2H3
InChIKeyPCRXMHNPASWBDF-UHFFFAOYSA-N
XLogP22.49
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.35
LogP ≤ 522.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 153497551) is 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2ccccc2-c2ccc(-c3ccc(N4c5ccc(-c6cccc7c6sc6ccccc67)cc5B5c6cc(-c7cccc8c7oc7ccccc78)ccc6N(c6ccc(-n7c8ccccc8c8ccccc87)cc6)c6cc(C7CCCCC7)cc4c65)cc3)cc21.
What is the InChIKey of 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is PCRXMHNPASWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H62BN3OS/c1-87(2)72-29-11-6-20-64(72)65-45-36-55(48-73(65)87)54-34-39-59(40-35-54)90-79-47-38-57(63-26-17-28-71-69-24-10-15-33-83(69)93-86(63)71)50-75(79)88-74-49-56(62-25-16-27-70-68-23-9-14-32-82(68)92-85(62)70)37-46-78(74)91(81-52-58(51-80(90)84(81)88)53-18-4-3-5-19-53)61-43-41-60(42-44-61)89-76-30-12-7-21-66(76)67-22-8-13-31-77(67)89/h6-17,20-53H,3-5,18-19H2,1-2H3.
What are the key properties of 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1208.35 g/mol, XLogP of 22.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 153497551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).