aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine

C63H64N4S — CID 145361961

IUPACaniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine
SMILESC=C(/C=C(\C=C/C)c1ccc2c(c1)C(=C)CC/C=C\N2c1ccc(-c2cccc3ccccc23)cc1)c1ccccc1Nc1ccc2c(c1)C/C=C\C=C/C=C/N2.CC.CS.Nc1ccccc1
InChIInChI=1S/C54H47N3.C6H7N.C2H6.CH4S/c1-4-17-43(36-40(3)48-22-11-12-25-53(48)56-46-29-32-52-45(37-46)20-8-6-5-7-14-34-55-52)44-28-33-54-51(38-44)39(2)18-13-15-35-57(54)47-30-26-42(27-31-47)50-24-16-21-41-19-9-10-23-49(41)50;7-6-4-2-1-3-5-6;2*1-2/h4-12,14-17,19,21-38,55-56H,2-3,13,18,20H2,1H3;1-5H,7H2;1-2H3;2H,1H3/b7-5-,8-6-,17-4-,34-14+,35-15-,43-36+;;;
InChIKeyJVSURMDGLVBCIE-OJWZJTHNSA-N
MW909.30 g/mol
LogP17.82
Rot. Bonds8

About aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine

aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine (PubChem CID 145361961) has the molecular formula C63H64N4S and a molecular weight of 909.30 g/mol. Its IUPAC name is aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine.

Molecular Properties

Compound Nameaniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine
PubChem CID145361961
Molecular FormulaC63H64N4S
Molecular Weight909.30 g/mol
Exact Mass908.49
IUPAC Nameaniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine
SMILESC=C(/C=C(\C=C/C)c1ccc2c(c1)C(=C)CC/C=C\N2c1ccc(-c2cccc3ccccc23)cc1)c1ccccc1Nc1ccc2c(c1)C/C=C\C=C/C=C/N2.CC.CS.Nc1ccccc1
InChIInChI=1S/C54H47N3.C6H7N.C2H6.CH4S/c1-4-17-43(36-40(3)48-22-11-12-25-53(48)56-46-29-32-52-45(37-46)20-8-6-5-7-14-34-55-52)44-28-33-54-51(38-44)39(2)18-13-15-35-57(54)47-30-26-42(27-31-47)50-24-16-21-41-19-9-10-23-49(41)50;7-6-4-2-1-3-5-6;2*1-2/h4-12,14-17,19,21-38,55-56H,2-3,13,18,20H2,1H3;1-5H,7H2;1-2H3;2H,1H3/b7-5-,8-6-,17-4-,34-14+,35-15-,43-36+;;;
InChIKeyJVSURMDGLVBCIE-OJWZJTHNSA-N
XLogP17.82
TPSA53.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.30
LogP ≤ 517.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine with MolForge

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Related Compounds

ethane;methanethiol;N-(4-naphthalen-1-ylphenyl)-2,4-diphenylaniline
CID 145442322
N-(3-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 177069740
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064
2-[2-(4-naphthalen-1-ylanilino)phenyl]-N-(4-phenylphenyl)aniline
CID 139322198
(3Z,7Z)-2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-6-methylidenenona-1,3,7-trien-5-imine
CID 144687074
1-[2-[(3E,5E,7Z)-6-methyl-2-[4-[(3Z,5Z)-2-methylidene-7H-1-benzoxonin-11-yl]phenyl]nona-1,3,5,7-tetraen-4-yl]phenyl]-2-phenylethanamine
CID 142622077
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[2-(4-naphthalen-1-ylphenyl)propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384885
2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline
CID 144511971
N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline
CID 142301780
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-[4-[6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 121257999
2-[(3Z,5E)-5-(9H-carbazol-2-yl)hepta-1,3,5-trien-2-yl]-N-[4-(4-methylphenyl)phenyl]aniline
CID 144579159
N-[4-[6-(7,8-dihydronaphthalen-2-yl)-1-methyl-4-phenyl-1,3,5-triazinan-2-yl]phenyl]-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]naphthalen-2-amine;ethane
CID 145137844

Frequently Asked Questions

What is the IUPAC name of aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine?
The IUPAC name of aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine (CID 145361961) is aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine.
What is the SMILES notation for aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine?
The canonical SMILES for aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine is C=C(/C=C(\C=C/C)c1ccc2c(c1)C(=C)CC/C=C\N2c1ccc(-c2cccc3ccccc23)cc1)c1ccccc1Nc1ccc2c(c1)C/C=C\C=C/C=C/N2.CC.CS.Nc1ccccc1.
What is the InChIKey of aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine?
The InChIKey is JVSURMDGLVBCIE-OJWZJTHNSA-N. The full InChI is InChI=1S/C54H47N3.C6H7N.C2H6.CH4S/c1-4-17-43(36-40(3)48-22-11-12-25-53(48)56-46-29-32-52-45(37-46)20-8-6-5-7-14-34-55-52)44-28-33-54-51(38-44)39(2)18-13-15-35-57(54)47-30-26-42(27-31-47)50-24-16-21-41-19-9-10-23-49(41)50;7-6-4-2-1-3-5-6;2*1-2/h4-12,14-17,19,21-38,55-56H,2-3,13,18,20H2,1H3;1-5H,7H2;1-2H3;2H,1H3/b7-5-,8-6-,17-4-,34-14+,35-15-,43-36+;;;.
What are the key properties of aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine?
aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine has a molecular weight of 909.30 g/mol, XLogP of 17.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine is sourced from PubChem (CID 145361961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).