ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol

C44H36N2O5 — CID 176936679

IUPACethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol
SMILESC=C1/C=C\C=C/N(c2cccc(-c3ccccc3)c2)c2ccc(-c3ccc4c5ccccc5n(-c5c(O)c(O)c(O)c(O)c5O)c4c3)cc21.CC
InChIInChI=1S/C42H30N2O5.C2H6/c1-25-10-7-8-21-43(30-14-9-13-27(22-30)26-11-3-2-4-12-26)34-20-18-28(23-33(25)34)29-17-19-32-31-15-5-6-16-35(31)44(36(32)24-29)37-38(45)40(47)42(49)41(48)39(37)46;1-2/h2-24,45-49H,1H2;1-2H3/b10-7-,21-8-;
InChIKeyGNFVEAOKIHVMRQ-JLYMGXKISA-N
MW672.78 g/mol
LogP10.91
Rot. Bonds4

About ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol

ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 176936679) has the molecular formula C44H36N2O5 and a molecular weight of 672.78 g/mol. Its IUPAC name is ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Nameethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol
PubChem CID176936679
Molecular FormulaC44H36N2O5
Molecular Weight672.78 g/mol
Exact Mass672.26
IUPAC Nameethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol
SMILESC=C1/C=C\C=C/N(c2cccc(-c3ccccc3)c2)c2ccc(-c3ccc4c5ccccc5n(-c5c(O)c(O)c(O)c(O)c5O)c4c3)cc21.CC
InChIInChI=1S/C42H30N2O5.C2H6/c1-25-10-7-8-21-43(30-14-9-13-27(22-30)26-11-3-2-4-12-26)34-20-18-28(23-33(25)34)29-17-19-32-31-15-5-6-16-35(31)44(36(32)24-29)37-38(45)40(47)42(49)41(48)39(37)46;1-2/h2-24,45-49H,1H2;1-2H3/b10-7-,21-8-;
InChIKeyGNFVEAOKIHVMRQ-JLYMGXKISA-N
XLogP10.91
TPSA109.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 510.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
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
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
6-[7-(4-phenylphenyl)indolo[2,3-b]carbazol-5-yl]benzene-1,2,3,4,5-pentol
CID 170361030
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]carbazole
CID 165386024
2-[2-(9-phenylcarbazol-2-yl)phenyl]-9-(3-phenylphenyl)carbazole
CID 162495147
2-[9-(3-phenylphenyl)carbazol-2-yl]-9-[3-(2-phenylphenyl)phenyl]carbazole
CID 165386034
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165386227
3,5-diphenyl-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 168727773
(2Z,4Z)-6-methylidene-1,8-diphenyl-1-benzazocine;(2Z,4Z)-6-methylidene-10-phenyl-1-benzoxocine;2-phenyldibenzofuran
CID 144827351

Frequently Asked Questions

What is the IUPAC name of ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol?
The IUPAC name of 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) is ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol.
What is the SMILES notation for ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol?
The canonical SMILES for ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol is C=C1/C=C\C=C/N(c2cccc(-c3ccccc3)c2)c2ccc(-c3ccc4c5ccccc5n(-c5c(O)c(O)c(O)c(O)c5O)c4c3)cc21.CC.
What is the InChIKey of ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol?
The InChIKey is GNFVEAOKIHVMRQ-JLYMGXKISA-N. The full InChI is InChI=1S/C42H30N2O5.C2H6/c1-25-10-7-8-21-43(30-14-9-13-27(22-30)26-11-3-2-4-12-26)34-20-18-28(23-33(25)34)29-17-19-32-31-15-5-6-16-35(31)44(36(32)24-29)37-38(45)40(47)42(49)41(48)39(37)46;1-2/h2-24,45-49H,1H2;1-2H3/b10-7-,21-8-;.
What are the key properties of ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol?
ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 672.78 g/mol, XLogP of 10.91, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 176936679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).