N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine

C41H31NOSSi — CID 90263753

IUPACN-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine
SMILESC[Si](C)(C)c1ccc(N(c2cc3sc4c5ccccc5ccc4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C41H31NOSSi/c1-45(2,3)28-22-20-27(21-23-28)42(35-17-10-16-33-31-14-8-9-18-37(31)43-40(33)35)36-25-38-39(32-15-7-6-13-30(32)36)34-24-19-26-11-4-5-12-29(26)41(34)44-38/h4-25H,1-3H3
InChIKeyGDEWRUCBIHXXMC-UHFFFAOYSA-N
MW613.86 g/mol
LogP12.28
Rot. Bonds4

About N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine

N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine (PubChem CID 90263753) has the molecular formula C41H31NOSSi and a molecular weight of 613.86 g/mol. Its IUPAC name is N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine
PubChem CID90263753
Molecular FormulaC41H31NOSSi
Molecular Weight613.86 g/mol
Exact Mass613.19
IUPAC NameN-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine
SMILESC[Si](C)(C)c1ccc(N(c2cc3sc4c5ccccc5ccc4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C41H31NOSSi/c1-45(2,3)28-22-20-27(21-23-28)42(35-17-10-16-33-31-14-8-9-18-37(31)43-40(33)35)36-25-38-39(32-15-7-6-13-30(32)36)34-24-19-26-11-4-5-12-29(26)41(34)44-38/h4-25H,1-3H3
InChIKeyGDEWRUCBIHXXMC-UHFFFAOYSA-N
XLogP12.28
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.86
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine with MolForge

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Related Compounds

6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263755
9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 161382791
6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 171595842
1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-yl-4-trimethylsilylanilino)pyren-1-yl]amino]phenyl]-dimethylsilyl]ethyl-dimethylsilyl]phenyl]-6-N-(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 153297607
6-phenyl-N-(3-phenylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263760
N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263727
6-tert-butyl-N-(2-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263756
N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine
CID 154600454
N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
CID 90263564
N-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 170130871
N-phenanthren-1-yl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 118369410
N-(12,12,22,22-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine
CID 140758777

Frequently Asked Questions

What is the IUPAC name of N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine?
The IUPAC name of N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine (CID 90263753) is N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine?
The canonical SMILES for N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine is C[Si](C)(C)c1ccc(N(c2cc3sc4c5ccccc5ccc4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine?
The InChIKey is GDEWRUCBIHXXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31NOSSi/c1-45(2,3)28-22-20-27(21-23-28)42(35-17-10-16-33-31-14-8-9-18-37(31)43-40(33)35)36-25-38-39(32-15-7-6-13-30(32)36)34-24-19-26-11-4-5-12-29(26)41(34)44-38/h4-25H,1-3H3.
What are the key properties of N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine?
N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine has a molecular weight of 613.86 g/mol, XLogP of 12.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 90263753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).