(2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane

C47H58N2 — CID 145055615

IUPAC(2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane
SMILESC=C1/C=C\C=C/N(C2=CC=C(c3ccccc3)CC2)c2ccc(-c3ccc4c(c3)C=CC=C(C)N4C3=CCC3)cc21.CC.CC.CC.CC
InChIInChI=1S/C39H34N2.4C2H6/c1-28-10-6-7-25-40(35-21-17-31(18-22-35)30-12-4-3-5-13-30)39-24-20-33(27-37(28)39)32-19-23-38-34(26-32)14-8-11-29(2)41(38)36-15-9-16-36;4*1-2/h3-8,10-15,17,19-21,23-27H,1,9,16,18,22H2,2H3;4*1-2H3/b10-6-,25-7-;;;;
InChIKeyYKFWTTDSFCVSKD-FWFGGQDNSA-N
MW651.00 g/mol
LogP14.54
Rot. Bonds4

About (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane

(2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane (PubChem CID 145055615) has the molecular formula C47H58N2 and a molecular weight of 651.00 g/mol. Its IUPAC name is (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane.

Molecular Properties

Compound Name(2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane
PubChem CID145055615
Molecular FormulaC47H58N2
Molecular Weight651.00 g/mol
Exact Mass650.46
IUPAC Name(2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane
SMILESC=C1/C=C\C=C/N(C2=CC=C(c3ccccc3)CC2)c2ccc(-c3ccc4c(c3)C=CC=C(C)N4C3=CCC3)cc21.CC.CC.CC.CC
InChIInChI=1S/C39H34N2.4C2H6/c1-28-10-6-7-25-40(35-21-17-31(18-22-35)30-12-4-3-5-13-30)39-24-20-33(27-37(28)39)32-19-23-38-34(26-32)14-8-11-29(2)41(38)36-15-9-16-36;4*1-2/h3-8,10-15,17,19-21,23-27H,1,9,16,18,22H2,2H3;4*1-2H3/b10-6-,25-7-;;;;
InChIKeyYKFWTTDSFCVSKD-FWFGGQDNSA-N
XLogP14.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane with MolForge

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Related Compounds

3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
(2Z,4Z)-6-methylidene-8-(2-methylidene-1-phenyl-5H-1-benzazepin-7-yl)-1-phenyl-1-benzazocine
CID 168933169
N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine
CID 156642968
(2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine
CID 144830878
4-[(2Z,4E)-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]-N,N-diphenylaniline
CID 166723523
ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 176936679
3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane
CID 145299461
9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane
CID 144579259
9-dibenzothiophen-1-yl-3-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 167043312
9-(4-dibenzothiophen-2-ylphenyl)-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 144578956
(2Z,4Z)-6-methylidene-1,8-diphenyl-1-benzazocine;(2Z,4Z)-6-methylidene-10-phenyl-1-benzoxocine;2-phenyldibenzofuran
CID 144827351
9-[(Z)-but-1-enyl]-12-[(2Z,4Z)-6-methylidene-1-triphenylen-2-yl-1-benzazocin-8-yl]-8-azoniatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2,4,6,8,10,12-heptaene;ethane
CID 172603884

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane?
The IUPAC name of (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane (CID 145055615) is (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane.
What is the SMILES notation for (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane?
The canonical SMILES for (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane is C=C1/C=C\C=C/N(C2=CC=C(c3ccccc3)CC2)c2ccc(-c3ccc4c(c3)C=CC=C(C)N4C3=CCC3)cc21.CC.CC.CC.CC.
What is the InChIKey of (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane?
The InChIKey is YKFWTTDSFCVSKD-FWFGGQDNSA-N. The full InChI is InChI=1S/C39H34N2.4C2H6/c1-28-10-6-7-25-40(35-21-17-31(18-22-35)30-12-4-3-5-13-30)39-24-20-33(27-37(28)39)32-19-23-38-34(26-32)14-8-11-29(2)41(38)36-15-9-16-36;4*1-2/h3-8,10-15,17,19-21,23-27H,1,9,16,18,22H2,2H3;4*1-2H3/b10-6-,25-7-;;;;.
What are the key properties of (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane?
(2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane has a molecular weight of 651.00 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane is sourced from PubChem (CID 145055615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).