9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine

C42H31NSSi — CID 166503505

IUPAC9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
SMILESC[Si]1(C)c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccccc4c3)c2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C42H31NSSi/c1-45(2)38-18-10-16-36(40(38)41-39(45)26-25-35-34-15-8-9-17-37(34)44-42(35)41)43(33-24-21-29-13-6-7-14-31(29)27-33)32-22-19-30(20-23-32)28-11-4-3-5-12-28/h3-27H,1-2H3
InChIKeyHDRMHTHHMMLCNQ-UHFFFAOYSA-N
MW609.87 g/mol
LogP11.15
Rot. Bonds4

About 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine

9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine (PubChem CID 166503505) has the molecular formula C42H31NSSi and a molecular weight of 609.87 g/mol. Its IUPAC name is 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
PubChem CID166503505
Molecular FormulaC42H31NSSi
Molecular Weight609.87 g/mol
Exact Mass609.19
IUPAC Name9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
SMILESC[Si]1(C)c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccccc4c3)c2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C42H31NSSi/c1-45(2)38-18-10-16-36(40(38)41-39(45)26-25-35-34-15-8-9-17-37(34)44-42(35)41)43(33-24-21-29-13-6-7-14-31(29)27-33)32-22-19-30(20-23-32)28-11-4-3-5-12-28/h3-27H,1-2H3
InChIKeyHDRMHTHHMMLCNQ-UHFFFAOYSA-N
XLogP11.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.87
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine with MolForge

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Related Compounds

9,9-dimethyl-N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-amine;9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-amine;9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
CID 167684211
9,9-dimethyl-N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-amine
CID 166503464
N-dibenzothiophen-2-yl-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
CID 158079961
N-naphthalen-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-7-phenyldibenzothiophen-4-amine
CID 167396397
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
CID 168768964
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-dibenzothiophen-3-yl-N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 166566346
9,9-dimethyl-N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
CID 161327536
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 168768939
14,14-dimethyl-N-naphtho[1,2-b][1]benzothiol-1-yl-N-phenyl-9-thia-14-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 164937630
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-N,N-diphenylaniline;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 158103860

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?
The IUPAC name of 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine (CID 166503505) is 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine.
What is the SMILES notation for 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?
The canonical SMILES for 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine is C[Si]1(C)c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccccc4c3)c2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?
The InChIKey is HDRMHTHHMMLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31NSSi/c1-45(2)38-18-10-16-36(40(38)41-39(45)26-25-35-34-15-8-9-17-37(34)44-42(35)41)43(33-24-21-29-13-6-7-14-31(29)27-33)32-22-19-30(20-23-32)28-11-4-3-5-12-28/h3-27H,1-2H3.
What are the key properties of 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?
9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine has a molecular weight of 609.87 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine is sourced from PubChem (CID 166503505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).