N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine

C36H22N2S3 — CID 138639740

IUPACN-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine
SMILESC=Nc1sc2c(c1/C=C\C)c1c3ccccc3sc1c1c2c2ccccc2n1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C36H22N2S3/c1-3-11-24-30-29-23-14-6-9-19-28(23)40-35(29)32-31(34(30)41-36(24)37-2)22-13-4-7-16-25(22)38(32)26-17-10-15-21-20-12-5-8-18-27(20)39-33(21)26/h3-19H,2H2,1H3/b11-3-
InChIKeyONYOQAOUOZVKQC-JYOAFUTRSA-N
MW578.79 g/mol
LogP12.10
Rot. Bonds3

About N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine

N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine (PubChem CID 138639740) has the molecular formula C36H22N2S3 and a molecular weight of 578.79 g/mol. Its IUPAC name is N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine.

Molecular Properties

Compound NameN-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine
PubChem CID138639740
Molecular FormulaC36H22N2S3
Molecular Weight578.79 g/mol
Exact Mass578.09
IUPAC NameN-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine
SMILESC=Nc1sc2c(c1/C=C\C)c1c3ccccc3sc1c1c2c2ccccc2n1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C36H22N2S3/c1-3-11-24-30-29-23-14-6-9-19-28(23)40-35(29)32-31(34(30)41-36(24)37-2)22-13-4-7-16-25(22)38(32)26-17-10-15-21-20-12-5-8-18-27(20)39-33(21)26/h3-19H,2H2,1H3/b11-3-
InChIKeyONYOQAOUOZVKQC-JYOAFUTRSA-N
XLogP12.10
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640281
9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-yl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126538238
12-dibenzothiophen-1-yl-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359124
9-[6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]dibenzothiophen-2-yl]carbazole
CID 144585554
9-naphthalen-1-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503133
9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 138639291
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
12-(2-phenylphenyl)-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359109
36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene
CID 118634505
5-dibenzothiophen-4-yl-7-phenylindolo[2,3-b]carbazole
CID 90225193
3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205
10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
CID 118331174

Frequently Asked Questions

What is the IUPAC name of N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine?
The IUPAC name of N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine (CID 138639740) is N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine.
What is the SMILES notation for N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine?
The canonical SMILES for N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine is C=Nc1sc2c(c1/C=C\C)c1c3ccccc3sc1c1c2c2ccccc2n1-c1cccc2c1sc1ccccc12.
What is the InChIKey of N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine?
The InChIKey is ONYOQAOUOZVKQC-JYOAFUTRSA-N. The full InChI is InChI=1S/C36H22N2S3/c1-3-11-24-30-29-23-14-6-9-19-28(23)40-35(29)32-31(34(30)41-36(24)37-2)22-13-4-7-16-25(22)38(32)26-17-10-15-21-20-12-5-8-18-27(20)39-33(21)26/h3-19H,2H2,1H3/b11-3-.
What are the key properties of N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine?
N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine has a molecular weight of 578.79 g/mol, XLogP of 12.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine is sourced from PubChem (CID 138639740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).