2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole

C76H47N9O — CID 123302066

IUPAC2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccc(-c8ccc9c%10ccccc%10n(-c%10ccc(-c%11ccc(-c%12ccc(-c%13nc%14ccccc%14o%13)nc%12)cn%11)cc%10)c9c8)cc76)cc5)nc4)cn3)nc3ccccc32)cc1
InChIInChI=1S/C76H47N9O/c1-2-12-56(13-3-1)85-71-20-10-6-16-65(71)81-75(85)67-40-30-54(46-79-67)52-28-38-63(77-44-52)48-22-32-57(33-23-48)83-69-18-8-4-14-59(69)61-36-26-50(42-72(61)83)51-27-37-62-60-15-5-9-19-70(60)84(73(62)43-51)58-34-24-49(25-35-58)64-39-29-53(45-78-64)55-31-41-68(80-47-55)76-82-66-17-7-11-21-74(66)86-76/h1-47H
InChIKeyUCDIJZMPYFIBQP-UHFFFAOYSA-N
MW1102.27 g/mol
LogP18.61
Rot. Bonds10

About 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole

2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole (PubChem CID 123302066) has the molecular formula C76H47N9O and a molecular weight of 1102.27 g/mol. Its IUPAC name is 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
PubChem CID123302066
Molecular FormulaC76H47N9O
Molecular Weight1102.27 g/mol
Exact Mass1101.39
IUPAC Name2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccc(-c8ccc9c%10ccccc%10n(-c%10ccc(-c%11ccc(-c%12ccc(-c%13nc%14ccccc%14o%13)nc%12)cn%11)cc%10)c9c8)cc76)cc5)nc4)cn3)nc3ccccc32)cc1
InChIInChI=1S/C76H47N9O/c1-2-12-56(13-3-1)85-71-20-10-6-16-65(71)81-75(85)67-40-30-54(46-79-67)52-28-38-63(77-44-52)48-22-32-57(33-23-48)83-69-18-8-4-14-59(69)61-36-26-50(42-72(61)83)51-27-37-62-60-15-5-9-19-70(60)84(73(62)43-51)58-34-24-49(25-35-58)64-39-29-53(45-78-64)55-31-41-68(80-47-55)76-82-66-17-7-11-21-74(66)86-76/h1-47H
InChIKeyUCDIJZMPYFIBQP-UHFFFAOYSA-N
XLogP18.61
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.27
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole (CID 123302066) is 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole is c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccc(-c8ccc9c%10ccccc%10n(-c%10ccc(-c%11ccc(-c%12ccc(-c%13nc%14ccccc%14o%13)nc%12)cn%11)cc%10)c9c8)cc76)cc5)nc4)cn3)nc3ccccc32)cc1.
What is the InChIKey of 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole?
The InChIKey is UCDIJZMPYFIBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H47N9O/c1-2-12-56(13-3-1)85-71-20-10-6-16-65(71)81-75(85)67-40-30-54(46-79-67)52-28-38-63(77-44-52)48-22-32-57(33-23-48)83-69-18-8-4-14-59(69)61-36-26-50(42-72(61)83)51-27-37-62-60-15-5-9-19-70(60)84(73(62)43-51)58-34-24-49(25-35-58)64-39-29-53(45-78-64)55-31-41-68(80-47-55)76-82-66-17-7-11-21-74(66)86-76/h1-47H.
What are the key properties of 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole?
2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole has a molecular weight of 1102.27 g/mol, XLogP of 18.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[4-[2-[9-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 123302066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).