12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole

C33H18N4S — CID 140775848

IUPAC12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILES[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/C33H18N4S/c1-34-21-16-14-20(15-17-21)30-26-10-2-5-11-27(26)35-33(36-30)37-28-12-6-3-8-22(28)24-18-19-25-23-9-4-7-13-29(23)38-32(25)31(24)37/h2-19H
InChIKeyODJLNGXWHYKCKA-UHFFFAOYSA-N
MW502.60 g/mol
LogP9.31
Rot. Bonds2

About 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole

12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 140775848) has the molecular formula C33H18N4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID140775848
Molecular FormulaC33H18N4S
Molecular Weight502.60 g/mol
Exact Mass502.13
IUPAC Name12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILES[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/C33H18N4S/c1-34-21-16-14-20(15-17-21)30-26-10-2-5-11-27(26)35-33(36-30)37-28-12-6-3-8-22(28)24-18-19-25-23-9-4-7-13-29(23)38-32(25)31(24)37/h2-19H
InChIKeyODJLNGXWHYKCKA-UHFFFAOYSA-N
XLogP9.31
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 171731103
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 140775884
3-(4-phenylquinazolin-2-yl)-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602281
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 71291222
3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602172
17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 140799305
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole
CID 158772071
9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene
CID 129127960
23-[4-(2,3,5,6-tetradeuterio-4-phenylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545763
11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 159705158
22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122466175
23-(4-dibenzothiophen-4-ylquinazolin-2-yl)-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545746

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 140775848) is 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole is [C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc3ccccc23)cc1.
What is the InChIKey of 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ODJLNGXWHYKCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N4S/c1-34-21-16-14-20(15-17-21)30-26-10-2-5-11-27(26)35-33(36-30)37-28-12-6-3-8-22(28)24-18-19-25-23-9-4-7-13-29(23)38-32(25)31(24)37/h2-19H.
What are the key properties of 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 502.60 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 140775848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).