18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C46H30N4S — CID 164837191

IUPAC18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccccn3)c3c4ccccc4c4ccccc4c3n2)c2c1c1ccccc1c1c2sc2ccccc21
InChIInChI=1S/C46H30N4S/c1-46(2)34-22-10-11-24-36(34)50(43-40(46)31-19-7-6-18-30(31)38-33-21-9-12-25-37(33)51-44(38)43)45-48-41-32-20-8-4-16-28(32)27-15-3-5-17-29(27)39(41)42(49-45)35-23-13-14-26-47-35/h3-26H,1-2H3
InChIKeySIXMWHXFBCKCPU-UHFFFAOYSA-N
MW670.84 g/mol
LogP12.63
Rot. Bonds2

About 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 164837191) has the molecular formula C46H30N4S and a molecular weight of 670.84 g/mol. Its IUPAC name is 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
PubChem CID164837191
Molecular FormulaC46H30N4S
Molecular Weight670.84 g/mol
Exact Mass670.22
IUPAC Name18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccccn3)c3c4ccccc4c4ccccc4c3n2)c2c1c1ccccc1c1c2sc2ccccc21
InChIInChI=1S/C46H30N4S/c1-46(2)34-22-10-11-24-36(34)50(43-40(46)31-19-7-6-18-30(31)38-33-21-9-12-25-37(33)51-44(38)43)45-48-41-32-20-8-4-16-28(32)27-15-3-5-17-29(27)39(41)42(49-45)35-23-13-14-26-47-35/h3-26H,1-2H3
InChIKeySIXMWHXFBCKCPU-UHFFFAOYSA-N
XLogP12.63
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837214
18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837284
25-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837282
18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837271
18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837286
9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 118551421
2-chloro-4-pyridin-2-ylphenanthro[9,10-d]pyrimidine
CID 122605240
10-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-9,9-dimethylacridine
CID 146653981
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789153
18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837255
11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790987
2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788879

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The IUPAC name of 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 164837191) is 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The canonical SMILES for 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2N(c2nc(-c3ccccn3)c3c4ccccc4c4ccccc4c3n2)c2c1c1ccccc1c1c2sc2ccccc21.
What is the InChIKey of 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The InChIKey is SIXMWHXFBCKCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S/c1-46(2)34-22-10-11-24-36(34)50(43-40(46)31-19-7-6-18-30(31)38-33-21-9-12-25-37(33)51-44(38)43)45-48-41-32-20-8-4-16-28(32)27-15-3-5-17-29(27)39(41)42(49-45)35-23-13-14-26-47-35/h3-26H,1-2H3.
What are the key properties of 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 670.84 g/mol, XLogP of 12.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164837191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).