4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile

C74H56N4O6 — CID 122429682

IUPAC4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C(c2ccc(-c3ccc(C#N)cc3)cc2)(c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)cc1
InChIInChI=1S/C74H56N4O6/c1-79-56-27-33-68-62(39-56)63-40-57(80-2)28-34-69(63)76(68)53-21-15-50(16-22-53)74(49-13-11-48(12-14-49)47-9-7-46(45-75)8-10-47,51-17-23-54(24-18-51)77-70-35-29-58(81-3)41-64(70)65-42-59(82-4)30-36-71(65)77)52-19-25-55(26-20-52)78-72-37-31-60(83-5)43-66(72)67-44-61(84-6)32-38-73(67)78/h7-44H,1-6H3
InChIKeyOKGZBOSUYFQPEQ-UHFFFAOYSA-N
MW1097.28 g/mol
LogP16.95
Rot. Bonds14

About 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile

4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile (PubChem CID 122429682) has the molecular formula C74H56N4O6 and a molecular weight of 1097.28 g/mol. Its IUPAC name is 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile
PubChem CID122429682
Molecular FormulaC74H56N4O6
Molecular Weight1097.28 g/mol
Exact Mass1096.42
IUPAC Name4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C(c2ccc(-c3ccc(C#N)cc3)cc2)(c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)cc1
InChIInChI=1S/C74H56N4O6/c1-79-56-27-33-68-62(39-56)63-40-57(80-2)28-34-69(63)76(68)53-21-15-50(16-22-53)74(49-13-11-48(12-14-49)47-9-7-46(45-75)8-10-47,51-17-23-54(24-18-51)77-70-35-29-58(81-3)41-64(70)65-42-59(82-4)30-36-71(65)77)52-19-25-55(26-20-52)78-72-37-31-60(83-5)43-66(72)67-44-61(84-6)32-38-73(67)78/h7-44H,1-6H3
InChIKeyOKGZBOSUYFQPEQ-UHFFFAOYSA-N
XLogP16.95
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.28
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile (CID 122429682) is 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C(c2ccc(-c3ccc(C#N)cc3)cc2)(c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)cc1.
What is the InChIKey of 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile?
The InChIKey is OKGZBOSUYFQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H56N4O6/c1-79-56-27-33-68-62(39-56)63-40-57(80-2)28-34-69(63)76(68)53-21-15-50(16-22-53)74(49-13-11-48(12-14-49)47-9-7-46(45-75)8-10-47,51-17-23-54(24-18-51)77-70-35-29-58(81-3)41-64(70)65-42-59(82-4)30-36-71(65)77)52-19-25-55(26-20-52)78-72-37-31-60(83-5)43-66(72)67-44-61(84-6)32-38-73(67)78/h7-44H,1-6H3.
What are the key properties of 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile?
4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile has a molecular weight of 1097.28 g/mol, XLogP of 16.95, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 122429682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).