2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole

C73H43N11O — CID 139545402

IUPAC2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ncccc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C73H43N11O/c1-3-20-44(21-4-1)52-42-53(79-72(78-52)45-22-5-2-6-23-45)63-68(81-55-30-13-8-25-48(55)65-58(81)33-17-38-75-65)70(82-56-31-14-9-26-49(56)66-59(82)34-18-39-76-66)64(73-80-51-28-11-16-36-62(51)85-73)71(83-57-32-15-10-27-50(57)67-60(83)35-19-40-77-67)69(63)84-54-29-12-7-24-46(54)47-37-41-74-43-61(47)84/h1-43H
InChIKeyJVQRYPOYEZSYTI-UHFFFAOYSA-N
MW1090.22 g/mol
LogP17.25
Rot. Bonds8

About 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole

2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole (PubChem CID 139545402) has the molecular formula C73H43N11O and a molecular weight of 1090.22 g/mol. Its IUPAC name is 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole
PubChem CID139545402
Molecular FormulaC73H43N11O
Molecular Weight1090.22 g/mol
Exact Mass1089.37
IUPAC Name2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ncccc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C73H43N11O/c1-3-20-44(21-4-1)52-42-53(79-72(78-52)45-22-5-2-6-23-45)63-68(81-55-30-13-8-25-48(55)65-58(81)33-17-38-75-65)70(82-56-31-14-9-26-49(56)66-59(82)34-18-39-76-66)64(73-80-51-28-11-16-36-62(51)85-73)71(83-57-32-15-10-27-50(57)67-60(83)35-19-40-77-67)69(63)84-54-29-12-7-24-46(54)47-37-41-74-43-61(47)84/h1-43H
InChIKeyJVQRYPOYEZSYTI-UHFFFAOYSA-N
XLogP17.25
TPSA123.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.22
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole (CID 139545402) is 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ncccc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole?
The InChIKey is JVQRYPOYEZSYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H43N11O/c1-3-20-44(21-4-1)52-42-53(79-72(78-52)45-22-5-2-6-23-45)63-68(81-55-30-13-8-25-48(55)65-58(81)33-17-38-75-65)70(82-56-31-14-9-26-49(56)66-59(82)34-18-39-76-66)64(73-80-51-28-11-16-36-62(51)85-73)71(83-57-32-15-10-27-50(57)67-60(83)35-19-40-77-67)69(63)84-54-29-12-7-24-46(54)47-37-41-74-43-61(47)84/h1-43H.
What are the key properties of 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole?
2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole has a molecular weight of 1090.22 g/mol, XLogP of 17.25, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,6-tris(pyrido[3,2-b]indol-5-yl)-5-pyrido[3,4-b]indol-9-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 139545402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).