3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline

C81H63N7 — CID 102321817

IUPAC3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline
SMILESCc1cc(-c2nc3ccccc3n2-c2ccccc2)ccc1-c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3C)c(C)c2)c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3C)c(C)c2)cc1C
InChIInChI=1S/C81H63N7/c1-52-46-58(79-82-73-28-16-19-31-76(73)86(79)61-22-10-7-11-23-61)34-40-67(52)70-43-37-64(49-55(70)4)85(65-38-44-71(56(5)50-65)68-41-35-59(47-53(68)2)80-83-74-29-17-20-32-77(74)87(80)62-24-12-8-13-25-62)66-39-45-72(57(6)51-66)69-42-36-60(48-54(69)3)81-84-75-30-18-21-33-78(75)88(81)63-26-14-9-15-27-63/h7-51H,1-6H3
InChIKeyXORBWRNTFVBGHS-UHFFFAOYSA-N
MW1134.44 g/mol
LogP21.03
Rot. Bonds12

About 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline

3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline (PubChem CID 102321817) has the molecular formula C81H63N7 and a molecular weight of 1134.44 g/mol. Its IUPAC name is 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline.

Molecular Properties

Compound Name3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline
PubChem CID102321817
Molecular FormulaC81H63N7
Molecular Weight1134.44 g/mol
Exact Mass1133.51
IUPAC Name3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline
SMILESCc1cc(-c2nc3ccccc3n2-c2ccccc2)ccc1-c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3C)c(C)c2)c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3C)c(C)c2)cc1C
InChIInChI=1S/C81H63N7/c1-52-46-58(79-82-73-28-16-19-31-76(73)86(79)61-22-10-7-11-23-61)34-40-67(52)70-43-37-64(49-55(70)4)85(65-38-44-71(56(5)50-65)68-41-35-59(47-53(68)2)80-83-74-29-17-20-32-77(74)87(80)62-24-12-8-13-25-62)66-39-45-72(57(6)51-66)69-42-36-60(48-54(69)3)81-84-75-30-18-21-33-78(75)88(81)63-26-14-9-15-27-63/h7-51H,1-6H3
InChIKeyXORBWRNTFVBGHS-UHFFFAOYSA-N
XLogP21.03
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.44
LogP ≤ 521.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline?
The IUPAC name of 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline (CID 102321817) is 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline.
What is the SMILES notation for 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline?
The canonical SMILES for 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline is Cc1cc(-c2nc3ccccc3n2-c2ccccc2)ccc1-c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3C)c(C)c2)c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3C)c(C)c2)cc1C.
What is the InChIKey of 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline?
The InChIKey is XORBWRNTFVBGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H63N7/c1-52-46-58(79-82-73-28-16-19-31-76(73)86(79)61-22-10-7-11-23-61)34-40-67(52)70-43-37-64(49-55(70)4)85(65-38-44-71(56(5)50-65)68-41-35-59(47-53(68)2)80-83-74-29-17-20-32-77(74)87(80)62-24-12-8-13-25-62)66-39-45-72(57(6)51-66)69-42-36-60(48-54(69)3)81-84-75-30-18-21-33-78(75)88(81)63-26-14-9-15-27-63/h7-51H,1-6H3.
What are the key properties of 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline?
3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline has a molecular weight of 1134.44 g/mol, XLogP of 21.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N,N-bis[3-methyl-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-4-[2-methyl-4-(1-phenylbenzimidazol-2-yl)phenyl]aniline is sourced from PubChem (CID 102321817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).