3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline

C44H42N2 — CID 140711458

IUPAC3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C)C(=C)/C=C\CN(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2n3C(C)(C)C)c1
InChIInChI=1S/C44H42N2/c1-7-15-32(2)33(3)16-14-29-45(38-26-23-35(24-27-38)34-17-9-8-10-18-34)39-20-13-19-36(30-39)37-25-28-43-41(31-37)40-21-11-12-22-42(40)46(43)44(4,5)6/h7-28,30-31H,1,3,29H2,2,4-6H3/b16-14-,32-15+
InChIKeyYMLDMRPANYTEEH-PNIDQBOISA-N
MW598.83 g/mol
LogP12.27
Rot. Bonds9

About 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline

3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline (PubChem CID 140711458) has the molecular formula C44H42N2 and a molecular weight of 598.83 g/mol. Its IUPAC name is 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline
PubChem CID140711458
Molecular FormulaC44H42N2
Molecular Weight598.83 g/mol
Exact Mass598.33
IUPAC Name3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C)C(=C)/C=C\CN(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2n3C(C)(C)C)c1
InChIInChI=1S/C44H42N2/c1-7-15-32(2)33(3)16-14-29-45(38-26-23-35(24-27-38)34-17-9-8-10-18-34)39-20-13-19-36(30-39)37-25-28-43-41(31-37)40-21-11-12-22-42(40)46(43)44(4,5)6/h7-28,30-31H,1,3,29H2,2,4-6H3/b16-14-,32-15+
InChIKeyYMLDMRPANYTEEH-PNIDQBOISA-N
XLogP12.27
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 144588655
9-tert-butyl-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-tert-butyl-3-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 161436375
ethane;(3E,5E,7Z)-4-ethyl-5-methylnona-1,3,5,7-tetraene;N-phenyl-N-(4-phenylphenyl)-3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 143813921
4-phenyl-N-[(2Z,4E)-4-phenylhepta-2,4,6-trienyl]-N-(4-phenylphenyl)aniline
CID 89078708
9-tert-butyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine;N,9-diphenyl-N-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]carbazol-3-amine
CID 160993422
9-tert-butylcarbazole;9-tert-butyl-3,6-diphenylcarbazole;N,4-ditert-butyl-N-(4-tert-butylphenyl)aniline;3,6,9-tritert-butylcarbazole;N,3,5-tritert-butyl-N-(3,5-ditert-butylphenyl)aniline
CID 159661301
N-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-(4-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 121312772
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-N-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-phenylaniline
CID 144521050
3-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 161050252
4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline
CID 154932509
9-[3-(4-methylphenyl)phenyl]carbazole;3-[(2E)-penta-2,4-dien-2-yl]-6,9-diphenylcarbazole
CID 144875939
N-[4-(9-tert-butylcarbazol-2-yl)phenyl]-1-phenyl-N-(4-phenylphenyl)naphthalen-2-amine
CID 176851039

Frequently Asked Questions

What is the IUPAC name of 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline (CID 140711458) is 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline is C=C/C=C(\C)C(=C)/C=C\CN(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2n3C(C)(C)C)c1.
What is the InChIKey of 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline?
The InChIKey is YMLDMRPANYTEEH-PNIDQBOISA-N. The full InChI is InChI=1S/C44H42N2/c1-7-15-32(2)33(3)16-14-29-45(38-26-23-35(24-27-38)34-17-9-8-10-18-34)39-20-13-19-36(30-39)37-25-28-43-41(31-37)40-21-11-12-22-42(40)46(43)44(4,5)6/h7-28,30-31H,1,3,29H2,2,4-6H3/b16-14-,32-15+.
What are the key properties of 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline?
3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline has a molecular weight of 598.83 g/mol, XLogP of 12.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-tert-butylcarbazol-3-yl)-N-[(2Z,5E)-5-methyl-4-methylideneocta-2,5,7-trienyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 140711458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).