[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane

C64H64N6O2S2 — CID 160719702

IUPAC[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane
SMILESC.C.CCC(CC(C)(C#N)C(=O)Oc1ccc(-c2ccc(-n3c4ccc(N(C)C)cc4c4cc(N(C)C)ccc43)cn2)c(C)c1)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)cc1
InChIInChI=1S/C62H56N6O2S2.2CH4/c1-8-42(43-19-21-44(22-20-43)57-31-32-58(71-57)59-33-34-60(72-59)67(45-15-11-9-12-16-45)46-17-13-10-14-18-46)38-62(3,40-63)61(69)70-50-26-27-51(41(2)35-50)54-28-23-49(39-64-54)68-55-29-24-47(65(4)5)36-52(55)53-37-48(66(6)7)25-30-56(53)68;;/h9-37,39,42H,8,38H2,1-7H3;2*1H4
InChIKeyRSYAQZAGTIBHCW-UHFFFAOYSA-N
MW1013.39 g/mol
LogP17.50
Rot. Bonds15

About [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane

[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane (PubChem CID 160719702) has the molecular formula C64H64N6O2S2 and a molecular weight of 1013.39 g/mol. Its IUPAC name is [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane.

Molecular Properties

Compound Name[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane
PubChem CID160719702
Molecular FormulaC64H64N6O2S2
Molecular Weight1013.39 g/mol
Exact Mass1012.45
IUPAC Name[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane
SMILESC.C.CCC(CC(C)(C#N)C(=O)Oc1ccc(-c2ccc(-n3c4ccc(N(C)C)cc4c4cc(N(C)C)ccc43)cn2)c(C)c1)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)cc1
InChIInChI=1S/C62H56N6O2S2.2CH4/c1-8-42(43-19-21-44(22-20-43)57-31-32-58(71-57)59-33-34-60(72-59)67(45-15-11-9-12-16-45)46-17-13-10-14-18-46)38-62(3,40-63)61(69)70-50-26-27-51(41(2)35-50)54-28-23-49(39-64-54)68-55-29-24-47(65(4)5)36-52(55)53-37-48(66(6)7)25-30-56(53)68;;/h9-37,39,42H,8,38H2,1-7H3;2*1H4
InChIKeyRSYAQZAGTIBHCW-UHFFFAOYSA-N
XLogP17.50
TPSA77.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.39
LogP ≤ 517.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane?
The IUPAC name of [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane (CID 160719702) is [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane.
What is the SMILES notation for [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane?
The canonical SMILES for [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane is C.C.CCC(CC(C)(C#N)C(=O)Oc1ccc(-c2ccc(-n3c4ccc(N(C)C)cc4c4cc(N(C)C)ccc43)cn2)c(C)c1)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)cc1.
What is the InChIKey of [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane?
The InChIKey is RSYAQZAGTIBHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56N6O2S2.2CH4/c1-8-42(43-19-21-44(22-20-43)57-31-32-58(71-57)59-33-34-60(72-59)67(45-15-11-9-12-16-45)46-17-13-10-14-18-46)38-62(3,40-63)61(69)70-50-26-27-51(41(2)35-50)54-28-23-49(39-64-54)68-55-29-24-47(65(4)5)36-52(55)53-37-48(66(6)7)25-30-56(53)68;;/h9-37,39,42H,8,38H2,1-7H3;2*1H4.
What are the key properties of [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane?
[4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane has a molecular weight of 1013.39 g/mol, XLogP of 17.50, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3,6-bis(dimethylamino)carbazol-9-yl]-2-pyridinyl]-3-methylphenyl] 2-cyano-2-methyl-4-[4-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]phenyl]hexanoate;methane is sourced from PubChem (CID 160719702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).