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

C64H40N10O — CID 139533393

IUPAC2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-c3nc4ccccc4o3)c(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(C)n1
InChIInChI=1S/C64H40N10O/c1-37-23-24-39(38(2)69-37)58-60(71-49-18-8-3-13-40(49)44-25-29-65-33-53(44)71)62(73-51-20-10-5-15-42(51)46-27-31-67-35-55(46)73)59(64-70-48-17-7-12-22-57(48)75-64)63(74-52-21-11-6-16-43(52)47-28-32-68-36-56(47)74)61(58)72-50-19-9-4-14-41(50)45-26-30-66-34-54(45)72/h3-36H,1-2H3
InChIKeyJIRLNCYGGQKYJG-UHFFFAOYSA-N
MW965.09 g/mol
LogP15.14
Rot. Bonds6

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

2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 139533393) has the molecular formula C64H40N10O and a molecular weight of 965.09 g/mol. Its IUPAC name is 2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
PubChem CID139533393
Molecular FormulaC64H40N10O
Molecular Weight965.09 g/mol
Exact Mass964.34
IUPAC Name2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-c3nc4ccccc4o3)c(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(C)n1
InChIInChI=1S/C64H40N10O/c1-37-23-24-39(38(2)69-37)58-60(71-49-18-8-3-13-40(49)44-25-29-65-33-53(44)71)62(73-51-20-10-5-15-42(51)46-27-31-67-35-55(46)73)59(64-70-48-17-7-12-22-57(48)75-64)63(74-52-21-11-6-16-43(52)47-28-32-68-36-56(47)74)61(58)72-50-19-9-4-14-41(50)45-26-30-66-34-54(45)72/h3-36H,1-2H3
InChIKeyJIRLNCYGGQKYJG-UHFFFAOYSA-N
XLogP15.14
TPSA110.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.09
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole (CID 139533393) is 2-[4-(2,6-dimethyl-3-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-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole is Cc1ccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)c(-c3nc4ccccc4o3)c(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(C)n1.
What is the InChIKey of 2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is JIRLNCYGGQKYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N10O/c1-37-23-24-39(38(2)69-37)58-60(71-49-18-8-3-13-40(49)44-25-29-65-33-53(44)71)62(73-51-20-10-5-15-42(51)46-27-31-67-35-55(46)73)59(64-70-48-17-7-12-22-57(48)75-64)63(74-52-21-11-6-16-43(52)47-28-32-68-36-56(47)74)61(58)72-50-19-9-4-14-41(50)45-26-30-66-34-54(45)72/h3-36H,1-2H3.
What are the key properties of 2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 965.09 g/mol, XLogP of 15.14, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 139533393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).