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

C64H36N10O2 — CID 150206275

IUPAC2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)nc2c1
InChIInChI=1S/C64H36N10O2/c1-7-19-47-37(13-1)41-25-29-65-33-51(41)71(47)59-57(63-69-45-17-5-11-23-55(45)75-63)61(73-49-21-9-3-15-39(49)43-27-31-67-35-53(43)73)62(74-50-22-10-4-16-40(50)44-28-32-68-36-54(44)74)58(64-70-46-18-6-12-24-56(46)76-64)60(59)72-48-20-8-2-14-38(48)42-26-30-66-34-52(42)72/h1-36H
InChIKeyFQOBQGCFIDCHJV-UHFFFAOYSA-N
MW977.06 g/mol
LogP15.27
Rot. Bonds6

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

2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 150206275) has the molecular formula C64H36N10O2 and a molecular weight of 977.06 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
PubChem CID150206275
Molecular FormulaC64H36N10O2
Molecular Weight977.06 g/mol
Exact Mass976.30
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)nc2c1
InChIInChI=1S/C64H36N10O2/c1-7-19-47-37(13-1)41-25-29-65-33-51(41)71(47)59-57(63-69-45-17-5-11-23-55(45)75-63)61(73-49-21-9-3-15-39(49)43-27-31-67-35-53(43)73)62(74-50-22-10-4-16-40(50)44-28-32-68-36-54(44)74)58(64-70-46-18-6-12-24-56(46)76-64)60(59)72-48-20-8-2-14-38(48)42-26-30-66-34-52(42)72/h1-36H
InChIKeyFQOBQGCFIDCHJV-UHFFFAOYSA-N
XLogP15.27
TPSA123.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.06
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole (CID 150206275) is 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)nc2c1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is FQOBQGCFIDCHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N10O2/c1-7-19-47-37(13-1)41-25-29-65-33-51(41)71(47)59-57(63-69-45-17-5-11-23-55(45)75-63)61(73-49-21-9-3-15-39(49)43-27-31-67-35-53(43)73)62(74-50-22-10-4-16-40(50)44-28-32-68-36-54(44)74)58(64-70-46-18-6-12-24-56(46)76-64)60(59)72-48-20-8-2-14-38(48)42-26-30-66-34-52(42)72/h1-36H.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 977.06 g/mol, XLogP of 15.27, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 150206275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).