1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine

C48H34N2S — CID 163951980

IUPAC1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine
SMILESC=C(c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1sc2ccccc2c1/N=C(\C)C1Cc2ccccc2-c2c1ccc1ccccc21
InChIInChI=1S/C48H34N2S/c1-30(33-25-27-44-42(28-33)38-20-10-12-22-43(38)50(44)35-16-4-3-5-17-35)48-47(40-21-11-13-23-45(40)51-48)49-31(2)41-29-34-15-7-9-19-37(34)46-36-18-8-6-14-32(36)24-26-39(41)46/h3-28,41H,1,29H2,2H3/b49-31+
InChIKeySACSSTMZJDFICJ-IJPVNJCPSA-N
MW670.88 g/mol
LogP13.31
Rot. Bonds5

About 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine

1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine (PubChem CID 163951980) has the molecular formula C48H34N2S and a molecular weight of 670.88 g/mol. Its IUPAC name is 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine.

Molecular Properties

Compound Name1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine
PubChem CID163951980
Molecular FormulaC48H34N2S
Molecular Weight670.88 g/mol
Exact Mass670.24
IUPAC Name1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine
SMILESC=C(c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1sc2ccccc2c1/N=C(\C)C1Cc2ccccc2-c2c1ccc1ccccc21
InChIInChI=1S/C48H34N2S/c1-30(33-25-27-44-42(28-33)38-20-10-12-22-43(38)50(44)35-16-4-3-5-17-35)48-47(40-21-11-13-23-45(40)51-48)49-31(2)41-29-34-15-7-9-19-37(34)46-36-18-8-6-14-32(36)24-26-39(41)46/h3-28,41H,1,29H2,2H3/b49-31+
InChIKeySACSSTMZJDFICJ-IJPVNJCPSA-N
XLogP13.31
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene
CID 163655496
16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147064264
3-[4-(7-dibenzothiophen-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171445727
5-phenanthren-3-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369812
5-phenanthren-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369811
9-phenyl-3-spiro[benzo[c]fluorene-7,9'-fluorene]-2'-ylcarbazole
CID 129264521
3-dibenzothiophen-1-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118449069
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518
3-(9-phenylcarbazol-4-yl)-9-[4-(4-phenylphenyl)-3,4-dihydrodibenzothiophen-2-yl]carbazole
CID 166962846
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
dibenzothiophene;9-phenylcarbazole
CID 142415981

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine?
The IUPAC name of 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine (CID 163951980) is 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine.
What is the SMILES notation for 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine?
The canonical SMILES for 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine is C=C(c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1sc2ccccc2c1/N=C(\C)C1Cc2ccccc2-c2c1ccc1ccccc21.
What is the InChIKey of 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine?
The InChIKey is SACSSTMZJDFICJ-IJPVNJCPSA-N. The full InChI is InChI=1S/C48H34N2S/c1-30(33-25-27-44-42(28-33)38-20-10-12-22-43(38)50(44)35-16-4-3-5-17-35)48-47(40-21-11-13-23-45(40)51-48)49-31(2)41-29-34-15-7-9-19-37(34)46-36-18-8-6-14-32(36)24-26-39(41)46/h3-28,41H,1,29H2,2H3/b49-31+.
What are the key properties of 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine?
1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine has a molecular weight of 670.88 g/mol, XLogP of 13.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine is sourced from PubChem (CID 163951980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).