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

C102H62N6OS — CID 157273400

IUPAC2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole
SMILESc1ccc(-c2nc3ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c4c3o2)cc1.c1ccc(-c2nc3ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c4c3s2)cc1
InChIInChI=1S/C51H31N3O.C51H31N3S/c2*1-3-11-33(12-4-1)51-52-44-26-21-32-19-20-36-29-38(24-25-39(36)49(32)50(44)55-51)54-46-18-10-8-16-41(46)43-31-35(23-28-48(43)54)34-22-27-47-42(30-34)40-15-7-9-17-45(40)53(47)37-13-5-2-6-14-37/h2*1-31H
InChIKeyAYUMUOFDZZTORP-UHFFFAOYSA-N
MW1419.73 g/mol
LogP27.79
Rot. Bonds8

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

2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole (PubChem CID 157273400) has the molecular formula C102H62N6OS and a molecular weight of 1419.73 g/mol. Its IUPAC name is 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole
PubChem CID157273400
Molecular FormulaC102H62N6OS
Molecular Weight1419.73 g/mol
Exact Mass1418.47
IUPAC Name2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole
SMILESc1ccc(-c2nc3ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c4c3o2)cc1.c1ccc(-c2nc3ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c4c3s2)cc1
InChIInChI=1S/C51H31N3O.C51H31N3S/c2*1-3-11-33(12-4-1)51-52-44-26-21-32-19-20-36-29-38(24-25-39(36)49(32)50(44)55-51)54-46-18-10-8-16-41(46)43-31-35(23-28-48(43)54)34-22-27-47-42(30-34)40-15-7-9-17-45(40)53(47)37-13-5-2-6-14-37/h2*1-31H
InChIKeyAYUMUOFDZZTORP-UHFFFAOYSA-N
XLogP27.79
TPSA58.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001419.73
LogP ≤ 527.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole?
The IUPAC name of 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole (CID 157273400) is 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2nc3ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c4c3o2)cc1.c1ccc(-c2nc3ccc4ccc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5c4c3s2)cc1.
What is the InChIKey of 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole?
The InChIKey is AYUMUOFDZZTORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O.C51H31N3S/c2*1-3-11-33(12-4-1)51-52-44-26-21-32-19-20-36-29-38(24-25-39(36)49(32)50(44)55-51)54-46-18-10-8-16-41(46)43-31-35(23-28-48(43)54)34-22-27-47-42(30-34)40-15-7-9-17-45(40)53(47)37-13-5-2-6-14-37/h2*1-31H.
What are the key properties of 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole?
2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole has a molecular weight of 1419.73 g/mol, XLogP of 27.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzothiazole;2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 157273400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).