(Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine

C38H25N3S — CID 118449434

IUPAC(Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine
SMILES[H]/N=C(C(=N\n1c2ccccc2c2ccc3c4ccccc4sc3c21)/c1ccccc1)\c1cccc(-c2ccccc2)c1
InChIInChI=1S/C38H25N3S/c39-35(28-17-11-16-27(24-28)25-12-3-1-4-13-25)36(26-14-5-2-6-15-26)40-41-33-20-9-7-18-29(33)31-22-23-32-30-19-8-10-21-34(30)42-38(32)37(31)41/h1-24,39H/b39-35+,40-36-
InChIKeyYCJUHDJLHLQQNE-MDEDZSKISA-N
MW555.71 g/mol
LogP10.15
Rot. Bonds5

About (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine

(Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine (PubChem CID 118449434) has the molecular formula C38H25N3S and a molecular weight of 555.71 g/mol. Its IUPAC name is (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine.

Molecular Properties

Compound Name(Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine
PubChem CID118449434
Molecular FormulaC38H25N3S
Molecular Weight555.71 g/mol
Exact Mass555.18
IUPAC Name(Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine
SMILES[H]/N=C(C(=N\n1c2ccccc2c2ccc3c4ccccc4sc3c21)/c1ccccc1)\c1cccc(-c2ccccc2)c1
InChIInChI=1S/C38H25N3S/c39-35(28-17-11-16-27(24-28)25-12-3-1-4-13-25)36(26-14-5-2-6-15-26)40-41-33-20-9-7-18-29(33)31-22-23-32-30-19-8-10-21-34(30)42-38(32)37(31)41/h1-24,39H/b39-35+,40-36-
InChIKeyYCJUHDJLHLQQNE-MDEDZSKISA-N
XLogP10.15
TPSA41.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide
CID 144876662
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
2-(3-bromophenyl)-9-dibenzothiophen-4-ylcarbazole
CID 118349523
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
9-[4-dibenzothiophen-4-yl-6-(2-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2,7-diphenylcarbazole
CID 168742559
12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946479
12-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380

Frequently Asked Questions

What is the IUPAC name of (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine?
The IUPAC name of (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine (CID 118449434) is (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine.
What is the SMILES notation for (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine?
The canonical SMILES for (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine is [H]/N=C(C(=N\n1c2ccccc2c2ccc3c4ccccc4sc3c21)/c1ccccc1)\c1cccc(-c2ccccc2)c1.
What is the InChIKey of (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine?
The InChIKey is YCJUHDJLHLQQNE-MDEDZSKISA-N. The full InChI is InChI=1S/C38H25N3S/c39-35(28-17-11-16-27(24-28)25-12-3-1-4-13-25)36(26-14-5-2-6-15-26)40-41-33-20-9-7-18-29(33)31-22-23-32-30-19-8-10-21-34(30)42-38(32)37(31)41/h1-24,39H/b39-35+,40-36-.
What are the key properties of (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine?
(Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine has a molecular weight of 555.71 g/mol, XLogP of 10.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine is sourced from PubChem (CID 118449434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).