2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C47H30N4O — CID 122628991

IUPAC2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7o6)c5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C47H30N4O/c1-3-14-31(15-4-1)44-43-39-24-7-9-26-41(39)51(38-22-5-2-6-23-38)46(43)50-45(49-44)36-20-12-18-34(29-36)32-16-11-17-33(28-32)35-19-13-21-37(30-35)47-48-40-25-8-10-27-42(40)52-47/h1-30H
InChIKeyQNWIKTRLRCWPOE-UHFFFAOYSA-N
MW666.78 g/mol
LogP12.05
Rot. Bonds6

About 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 122628991) has the molecular formula C47H30N4O and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID122628991
Molecular FormulaC47H30N4O
Molecular Weight666.78 g/mol
Exact Mass666.24
IUPAC Name2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7o6)c5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C47H30N4O/c1-3-14-31(15-4-1)44-43-39-24-7-9-26-41(39)51(38-22-5-2-6-23-38)46(43)50-45(49-44)36-20-12-18-34(29-36)32-16-11-17-33(28-32)35-19-13-21-37(30-35)47-48-40-25-8-10-27-42(40)52-47/h1-30H
InChIKeyQNWIKTRLRCWPOE-UHFFFAOYSA-N
XLogP12.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 122628991) is 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7o6)c5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is QNWIKTRLRCWPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4O/c1-3-14-31(15-4-1)44-43-39-24-7-9-26-41(39)51(38-22-5-2-6-23-38)46(43)50-45(49-44)36-20-12-18-34(29-36)32-16-11-17-33(28-32)35-19-13-21-37(30-35)47-48-40-25-8-10-27-42(40)52-47/h1-30H.
What are the key properties of 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 666.78 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122628991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).