8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine

C40H27NOS — CID 145407934

IUPAC8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine
SMILESCc1ccc2oc3cccc(N(c4ccccc4)c4cc5sc6ccc7ccccc7c6c5c5ccccc45)c3c2c1C
InChIInChI=1S/C40H27NOS/c1-24-19-21-34-37(25(24)2)40-31(17-10-18-33(40)42-34)41(27-12-4-3-5-13-27)32-23-36-39(30-16-9-8-15-29(30)32)38-28-14-7-6-11-26(28)20-22-35(38)43-36/h3-23H,1-2H3
InChIKeyWJNZTICXYCZFBC-UHFFFAOYSA-N
MW569.73 g/mol
LogP12.35
Rot. Bonds3

About 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine

8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine (PubChem CID 145407934) has the molecular formula C40H27NOS and a molecular weight of 569.73 g/mol. Its IUPAC name is 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine.

Molecular Properties

Compound Name8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine
PubChem CID145407934
Molecular FormulaC40H27NOS
Molecular Weight569.73 g/mol
Exact Mass569.18
IUPAC Name8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine
SMILESCc1ccc2oc3cccc(N(c4ccccc4)c4cc5sc6ccc7ccccc7c6c5c5ccccc45)c3c2c1C
InChIInChI=1S/C40H27NOS/c1-24-19-21-34-37(25(24)2)40-31(17-10-18-33(40)42-34)41(27-12-4-3-5-13-27)32-23-36-39(30-16-9-8-15-29(30)32)38-28-14-7-6-11-26(28)20-22-35(38)43-36/h3-23H,1-2H3
InChIKeyWJNZTICXYCZFBC-UHFFFAOYSA-N
XLogP12.35
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine 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

N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-2-amine
CID 90263852
N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzofuran-11-amine
CID 167184163
1-N-dibenzofuran-3-yl-1-N,8-N-dinaphthalen-1-yl-8-N-phenyldibenzofuran-1,8-diamine;8-[4-(N-dibenzothiophen-1-yl-4-phenylanilino)naphthalen-1-yl]-N,N-diphenyldibenzofuran-1-amine;8-N-dibenzothiophen-2-yl-1-N,1-N,8-N-triphenyldibenzofuran-1,8-diamine;8-N-(3-fluorophenyl)-9-methyl-8-N-(3-methylphenyl)-1-N-phenyl-1-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1,8-diamine
CID 161129407
N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine
CID 90263863
N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine
CID 154600225
N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
CID 167184254
9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263794
N-dibenzothiophen-1-yl-N,5-diphenylnaphtho[2,1-b][1]benzofuran-11-amine
CID 170301532
N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
CID 90263564
N-dibenzofuran-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N-dibenzothiophen-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N,N-diphenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164975456
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N-phenyldibenzofuran-1-amine
CID 170040172
N,N-dinaphthalen-1-ylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170272731

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine?
The IUPAC name of 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine (CID 145407934) is 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine.
What is the SMILES notation for 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine?
The canonical SMILES for 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine is Cc1ccc2oc3cccc(N(c4ccccc4)c4cc5sc6ccc7ccccc7c6c5c5ccccc45)c3c2c1C.
What is the InChIKey of 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine?
The InChIKey is WJNZTICXYCZFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NOS/c1-24-19-21-34-37(25(24)2)40-31(17-10-18-33(40)42-34)41(27-12-4-3-5-13-27)32-23-36-39(30-16-9-8-15-29(30)32)38-28-14-7-6-11-26(28)20-22-35(38)43-36/h3-23H,1-2H3.
What are the key properties of 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine?
8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine has a molecular weight of 569.73 g/mol, XLogP of 12.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine is sourced from PubChem (CID 145407934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).