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

C33H23N3S — CID 163919445

IUPAC19,19-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
SMILESCC1(C)c2ccccc2-c2c1c1c3sccc3ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C33H23N3S/c1-33(2)24-14-8-6-12-22(24)30-28(33)27-26(17-16-21-18-19-37-31(21)27)36(30)32-34-25-15-9-7-13-23(25)29(35-32)20-10-4-3-5-11-20/h3-19H,1-2H3
InChIKeyQZDMZZVIRMJZJT-UHFFFAOYSA-N
MW493.64 g/mol
LogP8.76
Rot. Bonds2

About 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

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 (PubChem CID 163919445) has the molecular formula C33H23N3S and a molecular weight of 493.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19,19-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
PubChem CID163919445
Molecular FormulaC33H23N3S
Molecular Weight493.64 g/mol
Exact Mass493.16
IUPAC Name19,19-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
SMILESCC1(C)c2ccccc2-c2c1c1c3sccc3ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C33H23N3S/c1-33(2)24-14-8-6-12-22(24)30-28(33)27-26(17-16-21-18-19-37-31(21)27)36(30)32-34-25-15-9-7-13-23(25)29(35-32)20-10-4-3-5-11-20/h3-19H,1-2H3
InChIKeyQZDMZZVIRMJZJT-UHFFFAOYSA-N
XLogP8.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 144827824
17,17-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 122464909
22,22-dimethyl-14-phenyl-5-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3(8),4,6,11,15(23),16,18,20-decaene
CID 90270374
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
19-(9,9-dimethylfluoren-4-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142571088
22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene
CID 164990921
18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
CID 144868795
9,9-dimethyl-21-phenyl-18-(4-phenylquinazolin-2-yl)-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635792
17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene
CID 163624512
5,5-dimethyl-27-(4-phenylquinazolin-2-yl)-3-oxa-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602287
23-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 157051523

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 163919445) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1c1c3sccc3ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1.
What is the InChIKey of 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?
The InChIKey is QZDMZZVIRMJZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3S/c1-33(2)24-14-8-6-12-22(24)30-28(33)27-26(17-16-21-18-19-37-31(21)27)36(30)32-34-25-15-9-7-13-23(25)29(35-32)20-10-4-3-5-11-20/h3-19H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 493.64 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163919445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).