3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene

C27H22N2S — CID 145449469

IUPAC3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
SMILESCn1c2ccccc2c2ccc3c(c21)N(c1ccccc1)c1ccccc1SCC3
InChIInChI=1S/C27H22N2S/c1-28-23-12-6-5-11-21(23)22-16-15-19-17-18-30-25-14-8-7-13-24(25)29(26(19)27(22)28)20-9-3-2-4-10-20/h2-16H,17-18H2,1H3
InChIKeyMPCZHXLNTPVDMJ-UHFFFAOYSA-N
MW406.55 g/mol
LogP7.45
Rot. Bonds1

About 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene

3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene (PubChem CID 145449469) has the molecular formula C27H22N2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene.

Molecular Properties

Compound Name3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
PubChem CID145449469
Molecular FormulaC27H22N2S
Molecular Weight406.55 g/mol
Exact Mass406.15
IUPAC Name3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
SMILESCn1c2ccccc2c2ccc3c(c21)N(c1ccccc1)c1ccccc1SCC3
InChIInChI=1S/C27H22N2S/c1-28-23-12-6-5-11-21(23)22-16-15-19-17-18-30-25-14-8-7-13-24(25)29(26(19)27(22)28)20-9-3-2-4-10-20/h2-16H,17-18H2,1H3
InChIKeyMPCZHXLNTPVDMJ-UHFFFAOYSA-N
XLogP7.45
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene with MolForge

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Related Compounds

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CID 145449554
10-[4-(10-phenylphenazin-5-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
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4-methyl-2,3-dihydrothieno[3,2-b]indole
CID 86126267
3,6-bis(4-carbazol-9-ylphenyl)-9-methylcarbazole;3-(4-carbazol-9-ylphenyl)-9-methylcarbazole;10-methyl-3,7-bis(9-phenylcarbazol-3-yl)phenothiazine;10-methyl-3,7-bis(10-phenylphenothiazin-3-yl)phenothiazine;3-[9-methyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-10-phenylphenothiazine;10-methyl-3-(9-phenylcarbazol-3-yl)-7-(10-phenylphenothiazin-3-yl)phenothiazine
CID 159664393
10-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,3-diphenylpyrrolo[3,2-a]carbazole
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14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 67416472
3-carbazol-9-yl-10-methyl-7-phenothiazin-10-ylphenothiazine;9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole;10-methyl-3,7-di(phenothiazin-10-yl)phenothiazine;3-(10-methylphenothiazin-3-yl)-10-phenylphenothiazine
CID 161232958
22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene
CID 168795882
22,22-dimethyl-15-phenyl-3-pyridin-2-yl-24-thia-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),16,18,20-decaene
CID 118602624
12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 147424004
10-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenothiazine
CID 118504657

Frequently Asked Questions

What is the IUPAC name of 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene?
The IUPAC name of 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene (CID 145449469) is 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene.
What is the SMILES notation for 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene?
The canonical SMILES for 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene is Cn1c2ccccc2c2ccc3c(c21)N(c1ccccc1)c1ccccc1SCC3.
What is the InChIKey of 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene?
The InChIKey is MPCZHXLNTPVDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2S/c1-28-23-12-6-5-11-21(23)22-16-15-19-17-18-30-25-14-8-7-13-24(25)29(26(19)27(22)28)20-9-3-2-4-10-20/h2-16H,17-18H2,1H3.
What are the key properties of 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene?
3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene has a molecular weight of 406.55 g/mol, XLogP of 7.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene is sourced from PubChem (CID 145449469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).