15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C41H27N3S — CID 129185053

IUPAC15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4sc3c1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1
InChIInChI=1S/C41H27N3S/c1-41(2)32-18-10-8-17-29(32)37-34(41)30-23-22-28-27-16-9-11-19-33(27)45-39(28)38(30)44(37)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40/h3-23H,1-2H3
InChIKeyCEMPBBVCFXHTDB-UHFFFAOYSA-N
MW593.76 g/mol
LogP11.07
Rot. Bonds2

About 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 129185053) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID129185053
Molecular FormulaC41H27N3S
Molecular Weight593.76 g/mol
Exact Mass593.19
IUPAC Name15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4sc3c1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1
InChIInChI=1S/C41H27N3S/c1-41(2)32-18-10-8-17-29(32)37-34(41)30-23-22-28-27-16-9-11-19-33(27)45-39(28)38(30)44(37)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40/h3-23H,1-2H3
InChIKeyCEMPBBVCFXHTDB-UHFFFAOYSA-N
XLogP11.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Related Compounds

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15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
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19,19-dimethyl-11-(4-phenylquinazolin-2-yl)-4-thia-11-azapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-1(12),2(10),3(7),5,8,13,15,17-octaene
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Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 129185053) is 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is CC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4sc3c1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.
What is the InChIKey of 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is CEMPBBVCFXHTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-41(2)32-18-10-8-17-29(32)37-34(41)30-23-22-28-27-16-9-11-19-33(27)45-39(28)38(30)44(37)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40/h3-23H,1-2H3.
What are the key properties of 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 593.76 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 129185053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).