3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane

C47H40N2 — CID 145299461

IUPAC3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane
SMILESC=C1/C=C\C=C/N(c2cccc3c2C(C)(C)c2ccccc2-3)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CC
InChIInChI=1S/C45H34N2.C2H6/c1-30-14-11-12-27-46(43-22-13-19-36-34-17-7-9-20-39(34)45(2,3)44(36)43)40-25-23-31(28-37(30)40)32-24-26-42-38(29-32)35-18-8-10-21-41(35)47(42)33-15-5-4-6-16-33;1-2/h4-29H,1H2,2-3H3;1-2H3/b14-11-,27-12-;
InChIKeyWMJZTJZWTACKEW-ZYOWVDSQSA-N
MW632.85 g/mol
LogP13.02
Rot. Bonds3

About 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane

3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane (PubChem CID 145299461) has the molecular formula C47H40N2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane.

Molecular Properties

Compound Name3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane
PubChem CID145299461
Molecular FormulaC47H40N2
Molecular Weight632.85 g/mol
Exact Mass632.32
IUPAC Name3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane
SMILESC=C1/C=C\C=C/N(c2cccc3c2C(C)(C)c2ccccc2-3)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CC
InChIInChI=1S/C45H34N2.C2H6/c1-30-14-11-12-27-46(43-22-13-19-36-34-17-7-9-20-39(34)45(2,3)44(36)43)40-25-23-31(28-37(30)40)32-24-26-42-38(29-32)35-18-8-10-21-41(35)47(42)33-15-5-4-6-16-33;1-2/h4-29H,1H2,2-3H3;1-2H3/b14-11-,27-12-;
InChIKeyWMJZTJZWTACKEW-ZYOWVDSQSA-N
XLogP13.02
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163519733
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-dibenzothiophen-1-yl-3-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 167043312
9-(9,9-dimethylfluoren-2-yl)-3-[(3Z,5Z)-1-(9,9-dimethylfluoren-2-yl)-7-methylidene-2H-1-benzazonin-9-yl]carbazole
CID 130244452
3-[9-(9,9-dimethylfluoren-4-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163711391
3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole
CID 140790446
8-(4-carbazol-9-ylphenyl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121274991
3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-3-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-diphenylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-diphenylfluoren-3-yl)carbazol-3-yl]-9-phenylcarbazole
CID 158107407
9-(9,9-dimethylfluoren-1-yl)-3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]carbazole;4-[3-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 163701249
9-(4-dibenzothiophen-2-ylphenyl)-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 144578956
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane?
The IUPAC name of 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane (CID 145299461) is 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane.
What is the SMILES notation for 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane?
The canonical SMILES for 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane is C=C1/C=C\C=C/N(c2cccc3c2C(C)(C)c2ccccc2-3)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CC.
What is the InChIKey of 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane?
The InChIKey is WMJZTJZWTACKEW-ZYOWVDSQSA-N. The full InChI is InChI=1S/C45H34N2.C2H6/c1-30-14-11-12-27-46(43-22-13-19-36-34-17-7-9-20-39(34)45(2,3)44(36)43)40-25-23-31(28-37(30)40)32-24-26-42-38(29-32)35-18-8-10-21-41(35)47(42)33-15-5-4-6-16-33;1-2/h4-29H,1H2,2-3H3;1-2H3/b14-11-,27-12-;.
What are the key properties of 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane?
3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane has a molecular weight of 632.85 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane is sourced from PubChem (CID 145299461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).