2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole

C68H40N10O — CID 139533382

IUPAC2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cccc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1
InChIInChI=1S/C68H40N10O/c1-2-15-41(16-3-1)50-22-14-23-52(73-50)62-64(75-53-24-9-4-17-42(53)46-29-33-69-37-57(46)75)66(77-55-26-11-6-19-44(55)48-31-35-71-39-59(48)77)63(68-74-51-21-8-13-28-61(51)79-68)67(78-56-27-12-7-20-45(56)49-32-36-72-40-60(49)78)65(62)76-54-25-10-5-18-43(54)47-30-34-70-38-58(47)76/h1-40H
InChIKeyDXGXANQJZSCHHT-UHFFFAOYSA-N
MW1013.14 g/mol
LogP16.19
Rot. Bonds7

About 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole

2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 139533382) has the molecular formula C68H40N10O and a molecular weight of 1013.14 g/mol. Its IUPAC name is 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
PubChem CID139533382
Molecular FormulaC68H40N10O
Molecular Weight1013.14 g/mol
Exact Mass1012.34
IUPAC Name2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cccc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1
InChIInChI=1S/C68H40N10O/c1-2-15-41(16-3-1)50-22-14-23-52(73-50)62-64(75-53-24-9-4-17-42(53)46-29-33-69-37-57(46)75)66(77-55-26-11-6-19-44(55)48-31-35-71-39-59(48)77)63(68-74-51-21-8-13-28-61(51)79-68)67(78-56-27-12-7-20-45(56)49-32-36-72-40-60(49)78)65(62)76-54-25-10-5-18-43(54)47-30-34-70-38-58(47)76/h1-40H
InChIKeyDXGXANQJZSCHHT-UHFFFAOYSA-N
XLogP16.19
TPSA110.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.14
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole (CID 139533382) is 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2cccc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1.
What is the InChIKey of 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is DXGXANQJZSCHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N10O/c1-2-15-41(16-3-1)50-22-14-23-52(73-50)62-64(75-53-24-9-4-17-42(53)46-29-33-69-37-57(46)75)66(77-55-26-11-6-19-44(55)48-31-35-71-39-59(48)77)63(68-74-51-21-8-13-28-61(51)79-68)67(78-56-27-12-7-20-45(56)49-32-36-72-40-60(49)78)65(62)76-54-25-10-5-18-43(54)47-30-34-70-38-58(47)76/h1-40H.
What are the key properties of 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 1013.14 g/mol, XLogP of 16.19, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 139533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).