1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine

C60H45N5O — CID 163669302

IUPAC1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine
SMILESC=c1/c(=C(\N=C(/CC)c2ccc(-n3c4ccccc4c4c(-c5ccccc5C)c(C)ccc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2ccccc2)oc2ccccc12
InChIInChI=1S/C60H45N5O/c1-5-49(61-56(41-22-9-6-10-23-41)57-40(4)46-29-18-20-32-53(46)66-57)44-34-36-51(48(37-44)60-63-58(42-24-11-7-12-25-42)62-59(64-60)43-26-13-8-14-27-43)65-50-31-19-17-30-47(50)55-52(65)35-33-39(3)54(55)45-28-16-15-21-38(45)2/h6-37H,4-5H2,1-3H3/b57-56+,61-49+
InChIKeyJBCWKVRVWJBPBQ-PHSQJZHTSA-N
MW852.05 g/mol
LogP13.47
Rot. Bonds9

About 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine (PubChem CID 163669302) has the molecular formula C60H45N5O and a molecular weight of 852.05 g/mol. Its IUPAC name is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine.

Molecular Properties

Compound Name1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine
PubChem CID163669302
Molecular FormulaC60H45N5O
Molecular Weight852.05 g/mol
Exact Mass851.36
IUPAC Name1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine
SMILESC=c1/c(=C(\N=C(/CC)c2ccc(-n3c4ccccc4c4c(-c5ccccc5C)c(C)ccc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2ccccc2)oc2ccccc12
InChIInChI=1S/C60H45N5O/c1-5-49(61-56(41-22-9-6-10-23-41)57-40(4)46-29-18-20-32-53(46)66-57)44-34-36-51(48(37-44)60-63-58(42-24-11-7-12-25-42)62-59(64-60)43-26-13-8-14-27-43)65-50-31-19-17-30-47(50)55-52(65)35-33-39(3)54(55)45-28-16-15-21-38(45)2/h6-37H,4-5H2,1-3H3/b57-56+,61-49+
InChIKeyJBCWKVRVWJBPBQ-PHSQJZHTSA-N
XLogP13.47
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.05
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine?
The IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine (CID 163669302) is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine.
What is the SMILES notation for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine?
The canonical SMILES for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine is C=c1/c(=C(\N=C(/CC)c2ccc(-n3c4ccccc4c4c(-c5ccccc5C)c(C)ccc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2ccccc2)oc2ccccc12.
What is the InChIKey of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine?
The InChIKey is JBCWKVRVWJBPBQ-PHSQJZHTSA-N. The full InChI is InChI=1S/C60H45N5O/c1-5-49(61-56(41-22-9-6-10-23-41)57-40(4)46-29-18-20-32-53(46)66-57)44-34-36-51(48(37-44)60-63-58(42-24-11-7-12-25-42)62-59(64-60)43-26-13-8-14-27-43)65-50-31-19-17-30-47(50)55-52(65)35-33-39(3)54(55)45-28-16-15-21-38(45)2/h6-37H,4-5H2,1-3H3/b57-56+,61-49+.
What are the key properties of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine?
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine has a molecular weight of 852.05 g/mol, XLogP of 13.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-methyl-4-(2-methylphenyl)carbazol-9-yl]phenyl]-N-[(E)-(3-methylidene-1-benzofuran-2-ylidene)-phenylmethyl]propan-1-imine is sourced from PubChem (CID 163669302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).