2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole

C49H29N3OS — CID 146370394

IUPAC2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6o5)cc4)cc3c3ccc4c5ccccc5sc4c32)cc1
InChIInChI=1S/C49H29N3OS/c1-2-10-33(11-3-1)52-44-27-21-32(29-40(44)37-24-25-38-36-13-5-9-17-46(36)54-48(38)47(37)52)31-20-26-43-39(28-31)35-12-4-7-15-42(35)51(43)34-22-18-30(19-23-34)49-50-41-14-6-8-16-45(41)53-49/h1-29H
InChIKeyLLJJQKSBMIRBSD-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.72
Rot. Bonds4

About 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole

2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole (PubChem CID 146370394) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
PubChem CID146370394
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6o5)cc4)cc3c3ccc4c5ccccc5sc4c32)cc1
InChIInChI=1S/C49H29N3OS/c1-2-10-33(11-3-1)52-44-27-21-32(29-40(44)37-24-25-38-36-13-5-9-17-46(36)54-48(38)47(37)52)31-20-26-43-39(28-31)35-12-4-7-15-42(35)51(43)34-22-18-30(19-23-34)49-50-41-14-6-8-16-45(41)53-49/h1-29H
InChIKeyLLJJQKSBMIRBSD-UHFFFAOYSA-N
XLogP13.72
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole (CID 146370394) is 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6o5)cc4)cc3c3ccc4c5ccccc5sc4c32)cc1.
What is the InChIKey of 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole?
The InChIKey is LLJJQKSBMIRBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-2-10-33(11-3-1)52-44-27-21-32(29-40(44)37-24-25-38-36-13-5-9-17-46(36)54-48(38)47(37)52)31-20-26-43-39(28-31)35-12-4-7-15-42(35)51(43)34-22-18-30(19-23-34)49-50-41-14-6-8-16-45(41)53-49/h1-29H.
What are the key properties of 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole?
2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole has a molecular weight of 707.86 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 146370394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).