N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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

C44H31NOSSi — CID 162194087

IUPACN-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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
SMILESC[Si]1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)ccc2-c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C44H31NOSSi/c1-48(2)41-25-24-36-33-12-6-8-14-38(33)46-44(36)43(41)37-23-21-32(27-42(37)48)45(30-18-16-29(17-19-30)28-10-4-3-5-11-28)31-20-22-35-34-13-7-9-15-39(34)47-40(35)26-31/h3-27H,1-2H3
InChIKeyFPNMZOINRWKABQ-UHFFFAOYSA-N
MW649.89 g/mol
LogP11.89
Rot. Bonds4

About N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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

N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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 (PubChem CID 162194087) has the molecular formula C44H31NOSSi and a molecular weight of 649.89 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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
PubChem CID162194087
Molecular FormulaC44H31NOSSi
Molecular Weight649.89 g/mol
Exact Mass649.19
IUPAC NameN-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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
SMILESC[Si]1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)ccc2-c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C44H31NOSSi/c1-48(2)41-25-24-36-33-12-6-8-14-38(33)46-44(36)43(41)37-23-21-32(27-42(37)48)45(30-18-16-29(17-19-30)28-10-4-3-5-11-28)31-20-22-35-34-13-7-9-15-39(34)47-40(35)26-31/h3-27H,1-2H3
InChIKeyFPNMZOINRWKABQ-UHFFFAOYSA-N
XLogP11.89
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.89
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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 with MolForge

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Related Compounds

9,9-dimethyl-N-naphtho[1,2-b][1]benzofuran-3-yl-N-phenyl-20-oxa-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 168768956
N-(9,9-dimethyl-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-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine
CID 168768975
N-(2-dibenzofuran-4-yl-3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 170665863
9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-20-oxa-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 159581585
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 165074759
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
N-(14,14-dimethyl-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-yl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 164937727
N-dibenzothiophen-3-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-3-phenyldibenzofuran-4-amine
CID 171435439
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-(4-dibenzothiophen-3-ylphenyl)-3,4-diphenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline
CID 168805437
N-dibenzothiophen-3-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163957586

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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?
The IUPAC name of N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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 162194087) is N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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.
What is the SMILES notation for N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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?
The canonical SMILES for N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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 is C[Si]1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)ccc2-c2c1ccc1c2oc2ccccc21.
What is the InChIKey of N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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?
The InChIKey is FPNMZOINRWKABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NOSSi/c1-48(2)41-25-24-36-33-12-6-8-14-38(33)46-44(36)43(41)37-23-21-32(27-42(37)48)45(30-18-16-29(17-19-30)28-10-4-3-5-11-28)31-20-22-35-34-13-7-9-15-39(34)47-40(35)26-31/h3-27H,1-2H3.
What are the key properties of N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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?
N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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 has a molecular weight of 649.89 g/mol, XLogP of 11.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-9,9-dimethyl-N-(4-phenylphenyl)-20-oxa-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 is sourced from PubChem (CID 162194087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).