15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

C44H34N2S — CID 123255030

IUPAC15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
SMILESCCc1c(-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccsc3C5(C)C)c2)cc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C44H34N2S/c1-4-33-35(27-38(28-13-7-5-8-14-28)45-41(33)29-15-9-6-10-16-29)32-18-11-17-30(25-32)31-21-22-39-36(26-31)34-19-12-20-37-42(34)46(39)40-23-24-47-43(40)44(37,2)3/h5-27H,4H2,1-3H3
InChIKeyUDNCCGSHTQMBGV-UHFFFAOYSA-N
MW622.84 g/mol
LogP12.11
Rot. Bonds5

About 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (PubChem CID 123255030) has the molecular formula C44H34N2S and a molecular weight of 622.84 g/mol. Its IUPAC name is 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.

Molecular Properties

Compound Name15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
PubChem CID123255030
Molecular FormulaC44H34N2S
Molecular Weight622.84 g/mol
Exact Mass622.24
IUPAC Name15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
SMILESCCc1c(-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccsc3C5(C)C)c2)cc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C44H34N2S/c1-4-33-35(27-38(28-13-7-5-8-14-28)45-41(33)29-15-9-6-10-16-29)32-18-11-17-30(25-32)31-21-22-39-36(26-31)34-19-12-20-37-42(34)46(39)40-23-24-47-43(40)44(37,2)3/h5-27H,4H2,1-3H3
InChIKeyUDNCCGSHTQMBGV-UHFFFAOYSA-N
XLogP12.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene with MolForge

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Related Compounds

15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 71023269
19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene
CID 71023278
15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 158480538
5-(2,6-diphenyl-4-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 90307244
13,13-dimethyl-5-naphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892852
13,13-dimethyl-5-[2-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893107
5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-[3-[4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 161050587
4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 123250154
15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 71023289
5-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;16-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 158506811
4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]
CID 118372555
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 129312019

Frequently Asked Questions

What is the IUPAC name of 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?
The IUPAC name of 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (CID 123255030) is 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.
What is the SMILES notation for 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?
The canonical SMILES for 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is CCc1c(-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccsc3C5(C)C)c2)cc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?
The InChIKey is UDNCCGSHTQMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2S/c1-4-33-35(27-38(28-13-7-5-8-14-28)45-41(33)29-15-9-6-10-16-29)32-18-11-17-30(25-32)31-21-22-39-36(26-31)34-19-12-20-37-42(34)46(39)40-23-24-47-43(40)44(37,2)3/h5-27H,4H2,1-3H3.
What are the key properties of 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?
15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene has a molecular weight of 622.84 g/mol, XLogP of 12.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is sourced from PubChem (CID 123255030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).