2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole

C51H31N3O — CID 135253508

IUPAC2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole
SMILESc1ccc(-c2nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c43)o2)cc1
InChIInChI=1S/C51H31N3O/c1-3-11-33(12-4-1)51-52-50-48(55-51)28-23-32-19-20-36-29-38(24-25-39(36)49(32)50)54-45-18-10-8-16-41(45)43-31-35(22-27-47(43)54)34-21-26-46-42(30-34)40-15-7-9-17-44(40)53(46)37-13-5-2-6-14-37/h1-31H
InChIKeyANXLKLUWQHNZSE-UHFFFAOYSA-N
MW701.83 g/mol
LogP13.66
Rot. Bonds4

About 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole

2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole (PubChem CID 135253508) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole
PubChem CID135253508
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
IUPAC Name2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole
SMILESc1ccc(-c2nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c43)o2)cc1
InChIInChI=1S/C51H31N3O/c1-3-11-33(12-4-1)51-52-50-48(55-51)28-23-32-19-20-36-29-38(24-25-39(36)49(32)50)54-45-18-10-8-16-41(45)43-31-35(22-27-47(43)54)34-21-26-46-42(30-34)40-15-7-9-17-44(40)53(46)37-13-5-2-6-14-37/h1-31H
InChIKeyANXLKLUWQHNZSE-UHFFFAOYSA-N
XLogP13.66
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,9-diphenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]carbazol-2-amine
CID 170395939
9-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)carbazol-2-amine
CID 167124929
13-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 177085895
4-tert-butyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 59228094
4-naphthalen-1-yl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 59228162
3-(9-phenylcarbazol-3-yl)-9-(6-phenylnaphthalen-2-yl)carbazole
CID 118581886
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330
9-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 167123619
N-dibenzofuran-2-yl-2-phenyl-N-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167125034
3-phenyl-9-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 89491924
2-phenyl-5-[4-(9-phenylcarbazol-2-yl)phenyl]-1,3-benzoxazole
CID 126702335
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 164948724

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole?
The IUPAC name of 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole (CID 135253508) is 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole is c1ccc(-c2nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c43)o2)cc1.
What is the InChIKey of 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole?
The InChIKey is ANXLKLUWQHNZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-3-11-33(12-4-1)51-52-50-48(55-51)28-23-32-19-20-36-29-38(24-25-39(36)49(32)50)54-45-18-10-8-16-41(45)43-31-35(22-27-47(43)54)34-21-26-46-42(30-34)40-15-7-9-17-44(40)53(46)37-13-5-2-6-14-37/h1-31H.
What are the key properties of 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole?
2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole has a molecular weight of 701.83 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole is sourced from PubChem (CID 135253508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).