13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C41H31NS2 — CID 145314008

IUPAC13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESCCCc1cc2c(cc1C1(c3ccccc3SC)c3ccccc3-n3c4ccccc4c4cccc1c43)sc1ccccc12
InChIInChI=1S/C41H31NS2/c1-3-13-26-24-30-28-15-5-10-22-37(28)44-39(30)25-34(26)41(32-18-7-11-23-38(32)43-2)31-17-6-9-21-36(31)42-35-20-8-4-14-27(35)29-16-12-19-33(41)40(29)42/h4-12,14-25H,3,13H2,1-2H3
InChIKeySNBSCHHZNRLGPB-UHFFFAOYSA-N
MW601.84 g/mol
LogP11.52
Rot. Bonds5

About 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 145314008) has the molecular formula C41H31NS2 and a molecular weight of 601.84 g/mol. Its IUPAC name is 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID145314008
Molecular FormulaC41H31NS2
Molecular Weight601.84 g/mol
Exact Mass601.19
IUPAC Name13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESCCCc1cc2c(cc1C1(c3ccccc3SC)c3ccccc3-n3c4ccccc4c4cccc1c43)sc1ccccc12
InChIInChI=1S/C41H31NS2/c1-3-13-26-24-30-28-15-5-10-22-37(28)44-39(30)25-34(26)41(32-18-7-11-23-38(32)43-2)31-17-6-9-21-36(31)42-35-20-8-4-14-27(35)29-16-12-19-33(41)40(29)42/h4-12,14-25H,3,13H2,1-2H3
InChIKeySNBSCHHZNRLGPB-UHFFFAOYSA-N
XLogP11.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene 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

spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351794
1'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 140910417
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336
1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140251
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
11-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502879
4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylbenzonitrile
CID 134351636
N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylaniline
CID 134351686
N-(4-dibenzothiophen-3-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine
CID 135166310
3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481686
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine;N-(4-carbazol-9-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 160536193
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135140118

Frequently Asked Questions

What is the IUPAC name of 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 145314008) is 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is CCCc1cc2c(cc1C1(c3ccccc3SC)c3ccccc3-n3c4ccccc4c4cccc1c43)sc1ccccc12.
What is the InChIKey of 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is SNBSCHHZNRLGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31NS2/c1-3-13-26-24-30-28-15-5-10-22-37(28)44-39(30)25-34(26)41(32-18-7-11-23-38(32)43-2)31-17-6-9-21-36(31)42-35-20-8-4-14-27(35)29-16-12-19-33(41)40(29)42/h4-12,14-25H,3,13H2,1-2H3.
What are the key properties of 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 601.84 g/mol, XLogP of 11.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methylsulfanylphenyl)-13-(2-propyldibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 145314008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).