9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole

C41H26N4O2 — CID 140727865

IUPAC9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4ccccc43)ccc1OC(C)(C)O2
InChIInChI=1S/C41H26N4O2/c1-41(2)46-39-19-15-27(44-35-11-7-5-9-29(35)30-10-6-8-12-36(30)44)23-33(39)34-24-28(16-20-40(34)47-41)45-37-17-13-25(42-3)21-31(37)32-22-26(43-4)14-18-38(32)45/h5-24H,1-2H3
InChIKeyCYBXARCUYCUKIM-UHFFFAOYSA-N
MW606.69 g/mol
LogP11.16
Rot. Bonds2

About 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole

9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole (PubChem CID 140727865) has the molecular formula C41H26N4O2 and a molecular weight of 606.69 g/mol. Its IUPAC name is 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole.

Molecular Properties

Compound Name9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole
PubChem CID140727865
Molecular FormulaC41H26N4O2
Molecular Weight606.69 g/mol
Exact Mass606.21
IUPAC Name9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4ccccc43)ccc1OC(C)(C)O2
InChIInChI=1S/C41H26N4O2/c1-41(2)46-39-19-15-27(44-35-11-7-5-9-29(35)30-10-6-8-12-36(30)44)23-33(39)34-24-28(16-20-40(34)47-41)45-37-17-13-25(42-3)21-31(37)32-22-26(43-4)14-18-38(32)45/h5-24H,1-2H3
InChIKeyCYBXARCUYCUKIM-UHFFFAOYSA-N
XLogP11.16
TPSA37.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-dibenzofuran-2-yl-10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine;3-dibenzofuran-2-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine;9-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3-isocyanocarbazole;3,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 160753548
3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3,6-diisocyanocarbazole
CID 159275273
9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
CID 140727916
6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole
CID 140759875
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-3-isocyanocarbazole
CID 155604073
9-[3-(2-carbazol-9-ylphenyl)-5-phenylphenyl]-3-isocyanocarbazole
CID 167403954
9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604204
9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile
CID 121443230
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 140822986

Frequently Asked Questions

What is the IUPAC name of 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole?
The IUPAC name of 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole (CID 140727865) is 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole.
What is the SMILES notation for 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole?
The canonical SMILES for 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4ccccc43)ccc1OC(C)(C)O2.
What is the InChIKey of 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole?
The InChIKey is CYBXARCUYCUKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O2/c1-41(2)46-39-19-15-27(44-35-11-7-5-9-29(35)30-10-6-8-12-36(30)44)23-33(39)34-24-28(16-20-40(34)47-41)45-37-17-13-25(42-3)21-31(37)32-22-26(43-4)14-18-38(32)45/h5-24H,1-2H3.
What are the key properties of 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole?
9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole has a molecular weight of 606.69 g/mol, XLogP of 11.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-carbazol-9-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3,6-diisocyanocarbazole is sourced from PubChem (CID 140727865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).