N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline

C44H31N — CID 167084055

IUPACN-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline
SMILESC=C/C(=C\C1=C(C)c2cccc3c2C12c1ccccc1-c1cccc-3c12)N(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H31N/c1-3-32(45(33-16-8-5-9-17-33)34-26-24-31(25-27-34)30-14-6-4-7-15-30)28-41-29(2)35-19-12-21-38-39-22-13-20-37-36-18-10-11-23-40(36)44(41,42(35)38)43(37)39/h3-28H,1H2,2H3/b32-28+
InChIKeyGAKZEAMAFZAISM-VEWQFJOQSA-N
MW573.74 g/mol
LogP11.34
Rot. Bonds6

About N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline

N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline (PubChem CID 167084055) has the molecular formula C44H31N and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline
PubChem CID167084055
Molecular FormulaC44H31N
Molecular Weight573.74 g/mol
Exact Mass573.25
IUPAC NameN-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline
SMILESC=C/C(=C\C1=C(C)c2cccc3c2C12c1ccccc1-c1cccc-3c12)N(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H31N/c1-3-32(45(33-16-8-5-9-17-33)34-26-24-31(25-27-34)30-14-6-4-7-15-30)28-41-29(2)35-19-12-21-38-39-22-13-20-37-36-18-10-11-23-40(36)44(41,42(35)38)43(37)39/h3-28H,1H2,2H3/b32-28+
InChIKeyGAKZEAMAFZAISM-VEWQFJOQSA-N
XLogP11.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline 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

N,4-diphenyl-N-[4-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]phenyl]aniline
CID 130380030
3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline
CID 118049427
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine
CID 123697271
4-N-[9-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-9-phenylspiro[anthracene-10,9'-fluorene]-3'-yl]-1-N,4-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 138667092
4-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N-[4-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)phenyl]-N-phenylaniline
CID 134944054
1'-methyl-2-N,2-N,5-N',5-N',7-N,7-N-hexakis-phenyl-2'-[(E)-2-(N-phenylanilino)but-1-enyl]spiro[fluorene-9,3'-indene]-2,5',7-triamine
CID 154947548
4-(4-bromophenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 145273368
2-N'-[4-(3-methylphenyl)phenyl]-7-N'-phenyl-2-N'-(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 170019632
4-methyl-N-(4-methylphenyl)-N-[(3E,5E)-6-methyl-7-(4-phenylphenyl)octa-1,3,5-trien-3-yl]aniline
CID 118242606
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]phenyl]fluoren-2-amine
CID 155280447

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline?
The IUPAC name of N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline (CID 167084055) is N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline.
What is the SMILES notation for N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline?
The canonical SMILES for N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline is C=C/C(=C\C1=C(C)c2cccc3c2C12c1ccccc1-c1cccc-3c12)N(c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline?
The InChIKey is GAKZEAMAFZAISM-VEWQFJOQSA-N. The full InChI is InChI=1S/C44H31N/c1-3-32(45(33-16-8-5-9-17-33)34-26-24-31(25-27-34)30-14-6-4-7-15-30)28-41-29(2)35-19-12-21-38-39-22-13-20-37-36-18-10-11-23-40(36)44(41,42(35)38)43(37)39/h3-28H,1H2,2H3/b32-28+.
What are the key properties of N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline?
N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline has a molecular weight of 573.74 g/mol, XLogP of 11.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline is sourced from PubChem (CID 167084055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).