9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine

C51H35N3O — CID 176816061

IUPAC9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine
SMILESc1ccc(C(c2ccccc2)(c2cccc(-c3ccc4c(c3)nc3n4-c4ccccc4OC3)c2)c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C51H35N3O/c1-3-16-37(17-4-1)51(38-18-5-2-6-19-38,40-21-14-22-41(33-40)53-45-25-9-7-23-42(45)43-24-8-10-26-46(43)53)39-20-13-15-35(31-39)36-29-30-47-44(32-36)52-50-34-55-49-28-12-11-27-48(49)54(47)50/h1-33H,34H2
InChIKeyFUKNKFFIQZYEEE-UHFFFAOYSA-N
MW705.86 g/mol
LogP12.06
Rot. Bonds6

About 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine

9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine (PubChem CID 176816061) has the molecular formula C51H35N3O and a molecular weight of 705.86 g/mol. Its IUPAC name is 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine
PubChem CID176816061
Molecular FormulaC51H35N3O
Molecular Weight705.86 g/mol
Exact Mass705.28
IUPAC Name9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine
SMILESc1ccc(C(c2ccccc2)(c2cccc(-c3ccc4c(c3)nc3n4-c4ccccc4OC3)c2)c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C51H35N3O/c1-3-16-37(17-4-1)51(38-18-5-2-6-19-38,40-21-14-22-41(33-40)53-45-25-9-7-23-42(45)43-24-8-10-26-46(43)53)39-20-13-15-35(31-39)36-29-30-47-44(32-36)52-50-34-55-49-28-12-11-27-48(49)54(47)50/h1-33H,34H2
InChIKeyFUKNKFFIQZYEEE-UHFFFAOYSA-N
XLogP12.06
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzoxazine
CID 176816012
9-(3-tritylphenyl)-6H-benzimidazolo[2,1-c][1,4]benzothiazine
CID 164778492
9-phenyl-3-[9-(3-phenylphenyl)carbazol-3-yl]-6-tritylcarbazole
CID 130230832
3-tert-butyl-9-[3-(3-carbazol-9-ylphenyl)phenyl]-6-tritylcarbazole
CID 142391271
9-phenyl-3-[6-phenyl-2-(3-tritylphenyl)pyrimidin-4-yl]carbazole
CID 162701565
3-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]-9-(4-tritylphenyl)carbazole
CID 130231251
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;9-(3-carbazol-9-ylphenyl)carbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3,5-di(carbazol-9-yl)phenyl]-3-tritylcarbazole
CID 159638149
9-phenyl-3-(3-tritylcarbazol-9-yl)carbazole
CID 164756650
5-[4-(3-carbazol-9-ylphenyl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795226
6-[9-[3-(2-phenylphenyl)phenyl]carbazol-3-yl]-20-oxa-2-azaheptacyclo[12.10.2.12,9.03,8.018,26.021,25.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,14,16,18(26),21,23-dodecaene
CID 170252814
3-carbazol-9-yl-6-phenyl-9-[3-(2-phenylpropan-2-yl)phenyl]carbazole
CID 162480023
12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 168842681

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The IUPAC name of 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine (CID 176816061) is 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The canonical SMILES for 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine is c1ccc(C(c2ccccc2)(c2cccc(-c3ccc4c(c3)nc3n4-c4ccccc4OC3)c2)c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1.
What is the InChIKey of 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
The InChIKey is FUKNKFFIQZYEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3O/c1-3-16-37(17-4-1)51(38-18-5-2-6-19-38,40-21-14-22-41(33-40)53-45-25-9-7-23-42(45)43-24-8-10-26-46(43)53)39-20-13-15-35(31-39)36-29-30-47-44(32-36)52-50-34-55-49-28-12-11-27-48(49)54(47)50/h1-33H,34H2.
What are the key properties of 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine?
9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine has a molecular weight of 705.86 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(3-carbazol-9-ylphenyl)-diphenylmethyl]phenyl]-6H-benzimidazolo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 176816061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).