1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine

C84H58N12 — CID 21351113

IUPAC1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(-n4c5ccc(-c6nc7ccccc7[nH]6)cc5c5cc(-c6nc7ccccc7[nH]6)ccc54)cc3)cc2)c2ccc(-n3c4ccc(-c5nc6ccccc6[nH]5)cc4c4cc(-c5nc6ccccc6[nH]5)ccc43)cc2)cc1
InChIInChI=1S/C84H58N12/c1-51-19-27-57(28-20-51)93(61-35-39-63(40-36-61)95-77-43-23-53(81-85-69-11-3-4-12-70(69)86-81)47-65(77)66-48-54(24-44-78(66)95)82-87-71-13-5-6-14-72(71)88-82)59-31-33-60(34-32-59)94(58-29-21-52(2)22-30-58)62-37-41-64(42-38-62)96-79-45-25-55(83-89-73-15-7-8-16-74(73)90-83)49-67(79)68-50-56(26-46-80(68)96)84-91-75-17-9-10-18-76(75)92-84/h3-50H,1-2H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)
InChIKeyUAAKSFCBFXVNSN-UHFFFAOYSA-N
MW1235.47 g/mol
LogP21.61
Rot. Bonds12

About 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine

1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine (PubChem CID 21351113) has the molecular formula C84H58N12 and a molecular weight of 1235.47 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
PubChem CID21351113
Molecular FormulaC84H58N12
Molecular Weight1235.47 g/mol
Exact Mass1234.49
IUPAC Name1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(-n4c5ccc(-c6nc7ccccc7[nH]6)cc5c5cc(-c6nc7ccccc7[nH]6)ccc54)cc3)cc2)c2ccc(-n3c4ccc(-c5nc6ccccc6[nH]5)cc4c4cc(-c5nc6ccccc6[nH]5)ccc43)cc2)cc1
InChIInChI=1S/C84H58N12/c1-51-19-27-57(28-20-51)93(61-35-39-63(40-36-61)95-77-43-23-53(81-85-69-11-3-4-12-70(69)86-81)47-65(77)66-48-54(24-44-78(66)95)82-87-71-13-5-6-14-72(71)88-82)59-31-33-60(34-32-59)94(58-29-21-52(2)22-30-58)62-37-41-64(42-38-62)96-79-45-25-55(83-89-73-15-7-8-16-74(73)90-83)49-67(79)68-50-56(26-46-80(68)96)84-91-75-17-9-10-18-76(75)92-84/h3-50H,1-2H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)
InChIKeyUAAKSFCBFXVNSN-UHFFFAOYSA-N
XLogP21.61
TPSA131.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.47
LogP ≤ 521.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine (CID 21351113) is 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine is Cc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(-n4c5ccc(-c6nc7ccccc7[nH]6)cc5c5cc(-c6nc7ccccc7[nH]6)ccc54)cc3)cc2)c2ccc(-n3c4ccc(-c5nc6ccccc6[nH]5)cc4c4cc(-c5nc6ccccc6[nH]5)ccc43)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is UAAKSFCBFXVNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H58N12/c1-51-19-27-57(28-20-51)93(61-35-39-63(40-36-61)95-77-43-23-53(81-85-69-11-3-4-12-70(69)86-81)47-65(77)66-48-54(24-44-78(66)95)82-87-71-13-5-6-14-72(71)88-82)59-31-33-60(34-32-59)94(58-29-21-52(2)22-30-58)62-37-41-64(42-38-62)96-79-45-25-55(83-89-73-15-7-8-16-74(73)90-83)49-67(79)68-50-56(26-46-80(68)96)84-91-75-17-9-10-18-76(75)92-84/h3-50H,1-2H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92).
What are the key properties of 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine?
1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 1235.47 g/mol, XLogP of 21.61, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[3,6-bis(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 21351113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).