6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole

C75H63BN4O — CID 163532872

IUPAC6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole
SMILESCC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccc(N6c7ccccc7C7C=CC=CC76)cc5C5C#CC=CC54)ccc3Oc3ccc(-n4c5ccccc5c5cc(-n6c7c(c8ccccc86)C=CCC7)ccc54)cc32)c(C(C)C)c1
InChIInChI=1S/C75H63BN4O/c1-45(2)48-39-59(46(3)4)75(60(40-48)47(5)6)76-63-43-51(79-69-29-17-11-23-57(69)61-41-49(31-35-71(61)79)77-65-25-13-7-19-53(65)54-20-8-14-26-66(54)77)33-37-73(63)81-74-38-34-52(44-64(74)76)80-70-30-18-12-24-58(70)62-42-50(32-36-72(62)80)78-67-27-15-9-21-55(67)56-22-10-16-28-68(56)78/h7-11,13,15-23,25,27-47,55,58,67,70H,14,26H2,1-6H3
InChIKeyDUMLIGAZGCAMAE-UHFFFAOYSA-N
MW1047.17 g/mol
LogP16.59
Rot. Bonds8

About 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole

6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole (PubChem CID 163532872) has the molecular formula C75H63BN4O and a molecular weight of 1047.17 g/mol. Its IUPAC name is 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole
PubChem CID163532872
Molecular FormulaC75H63BN4O
Molecular Weight1047.17 g/mol
Exact Mass1046.51
IUPAC Name6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole
SMILESCC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccc(N6c7ccccc7C7C=CC=CC76)cc5C5C#CC=CC54)ccc3Oc3ccc(-n4c5ccccc5c5cc(-n6c7c(c8ccccc86)C=CCC7)ccc54)cc32)c(C(C)C)c1
InChIInChI=1S/C75H63BN4O/c1-45(2)48-39-59(46(3)4)75(60(40-48)47(5)6)76-63-43-51(79-69-29-17-11-23-57(69)61-41-49(31-35-71(61)79)77-65-25-13-7-19-53(65)54-20-8-14-26-66(54)77)33-37-73(63)81-74-38-34-52(44-64(74)76)80-70-30-18-12-24-58(70)62-42-50(32-36-72(62)80)78-67-27-15-9-21-55(67)56-22-10-16-28-68(56)78/h7-11,13,15-23,25,27-47,55,58,67,70H,14,26H2,1-6H3
InChIKeyDUMLIGAZGCAMAE-UHFFFAOYSA-N
XLogP16.59
TPSA25.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.17
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole?
The IUPAC name of 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole (CID 163532872) is 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole.
What is the SMILES notation for 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole?
The canonical SMILES for 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole is CC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccc(N6c7ccccc7C7C=CC=CC76)cc5C5C#CC=CC54)ccc3Oc3ccc(-n4c5ccccc5c5cc(-n6c7c(c8ccccc86)C=CCC7)ccc54)cc32)c(C(C)C)c1.
What is the InChIKey of 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole?
The InChIKey is DUMLIGAZGCAMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H63BN4O/c1-45(2)48-39-59(46(3)4)75(60(40-48)47(5)6)76-63-43-51(79-69-29-17-11-23-57(69)61-41-49(31-35-71(61)79)77-65-25-13-7-19-53(65)54-20-8-14-26-66(54)77)33-37-73(63)81-74-38-34-52(44-64(74)76)80-70-30-18-12-24-58(70)62-42-50(32-36-72(62)80)78-67-27-15-9-21-55(67)56-22-10-16-28-68(56)78/h7-11,13,15-23,25,27-47,55,58,67,70H,14,26H2,1-6H3.
What are the key properties of 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole?
6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole has a molecular weight of 1047.17 g/mol, XLogP of 16.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4a,9a-dihydrocarbazol-9-yl)-9-[2-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-3,4-didehydro-4a,9a-dihydrocarbazole is sourced from PubChem (CID 163532872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).