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

C49H39N2+ — CID 172603884

IUPAC9-[(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
SMILESC=C1/C=C\C=C/N(c2ccc3c4ccccc4c4ccccc4c3c2)c2ccc(-c3cc4c5c(c3)-c3ccccc3[N+]5=C4/C=C\CC)cc21.CC
InChIInChI=1S/C47H33N2.C2H6/c1-3-4-19-46-43-28-32(27-42-39-18-9-10-20-45(39)49(46)47(42)43)31-21-24-44-40(26-31)30(2)13-11-12-25-48(44)33-22-23-38-36-16-6-5-14-34(36)35-15-7-8-17-37(35)41(38)29-33;1-2/h4-29H,2-3H2,1H3;1-2H3/q+1;/b13-11-,19-4-,25-12-;
InChIKeyUMVCXADFYDKRCC-DUFNPUEDSA-N
MW655.87 g/mol
LogP13.66
Rot. Bonds4

About 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

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 (PubChem CID 172603884) has the molecular formula C49H39N2+ and a molecular weight of 655.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID172603884
Molecular FormulaC49H39N2+
Molecular Weight655.87 g/mol
Exact Mass655.31
IUPAC Name9-[(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
SMILESC=C1/C=C\C=C/N(c2ccc3c4ccccc4c4ccccc4c3c2)c2ccc(-c3cc4c5c(c3)-c3ccccc3[N+]5=C4/C=C\CC)cc21.CC
InChIInChI=1S/C47H33N2.C2H6/c1-3-4-19-46-43-28-32(27-42-39-18-9-10-20-45(39)49(46)47(42)43)31-21-24-44-40(26-31)30(2)13-11-12-25-48(44)33-22-23-38-36-16-6-5-14-34(36)35-15-7-8-17-37(35)41(38)29-33;1-2/h4-29H,2-3H2,1H3;1-2H3/q+1;/b13-11-,19-4-,25-12-;
InChIKeyUMVCXADFYDKRCC-DUFNPUEDSA-N
XLogP13.66
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
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
9-methyl-3-[(2Z,4Z)-6-methylidene-1-benzazocin-1-yl]carbazole
CID 142355676
(2Z,4Z)-1-(3,5-diphenylphenyl)-6-methylidene-7-triphenylen-2-yl-1-benzazocine
CID 118228168
9-(4-dibenzothiophen-2-ylphenyl)-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 144578956
3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane
CID 145299461
(2Z,4Z)-6-methylidene-1-[4-methyl-3-(2-propylphenyl)phenyl]-1-benzazocine
CID 142362996
9-dibenzothiophen-1-yl-3-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 167043312
(2Z,4Z)-6-methylidene-8-(2-methylidene-1-phenyl-5H-1-benzazepin-7-yl)-1-phenyl-1-benzazocine
CID 168933169
9,9-dimethyl-7-[(2Z,4Z)-6-methylidene-1-benzazocin-1-yl]-N,N-diphenylfluoren-2-amine
CID 129301076
(2Z,4Z)-6-methylidene-1,8-diphenyl-1-benzazocine;(2Z,4Z)-6-methylidene-10-phenyl-1-benzoxocine;2-phenyldibenzofuran
CID 144827351
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C=C\C=C/N(c2ccc3c4ccccc4c4ccccc4c3c2)c2ccc(-c3cc4c5c(c3)-c3ccccc3[N+]5=C4/C=C\CC)cc21.CC.
What is the InChIKey of 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?
The InChIKey is UMVCXADFYDKRCC-DUFNPUEDSA-N. The full InChI is InChI=1S/C47H33N2.C2H6/c1-3-4-19-46-43-28-32(27-42-39-18-9-10-20-45(39)49(46)47(42)43)31-21-24-44-40(26-31)30(2)13-11-12-25-48(44)33-22-23-38-36-16-6-5-14-34(36)35-15-7-8-17-37(35)41(38)29-33;1-2/h4-29H,2-3H2,1H3;1-2H3/q+1;/b13-11-,19-4-,25-12-;.
What are the key properties of 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?
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 has a molecular weight of 655.87 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172603884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).