22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene

C38H21N3S — CID 130342499

IUPAC22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
SMILESc1ccc(-c2nc(-n3c4cccc5ccc6cc7sc8ccccc8c7c3c6c54)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C38H21N3S/c1-2-10-24(11-3-1)36-34-26-13-5-4-9-22(26)19-20-28(34)39-38(40-36)41-29-15-8-12-23-17-18-25-21-31-35(37(41)33(25)32(23)29)27-14-6-7-16-30(27)42-31/h1-21H
InChIKeyFXFQBZWJXRSXOI-UHFFFAOYSA-N
MW551.67 g/mol
LogP10.51
Rot. Bonds2

About 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene

22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene (PubChem CID 130342499) has the molecular formula C38H21N3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
PubChem CID130342499
Molecular FormulaC38H21N3S
Molecular Weight551.67 g/mol
Exact Mass551.15
IUPAC Name22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
SMILESc1ccc(-c2nc(-n3c4cccc5ccc6cc7sc8ccccc8c7c3c6c54)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C38H21N3S/c1-2-10-24(11-3-1)36-34-26-13-5-4-9-22(26)19-20-28(34)39-38(40-36)41-29-15-8-12-23-17-18-25-21-31-35(37(41)33(25)32(23)29)27-14-6-7-16-30(27)42-31/h1-21H
InChIKeyFXFQBZWJXRSXOI-UHFFFAOYSA-N
XLogP10.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene with MolForge

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Related Compounds

22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 130342497
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142572129
18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene
CID 130381992
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218
9-(4-phenylquinazolin-2-yl)-18,24-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610266
27-(4-phenylquinazolin-2-yl)-3,5-dithia-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 118602324
15-[1-(4-naphthalen-1-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 163745623
9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
CID 126737966
18-(4-phenylquinazolin-2-yl)-10,21-dithia-18-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),22,24,26,29-tetradecaene
CID 146610735
7-deuterio-28-(4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631812
30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
CID 155009837
9-carbazol-9-yl-7-(4-dibenzothiophen-1-ylquinazolin-2-yl)benzo[c]carbazole
CID 162481219

Frequently Asked Questions

What is the IUPAC name of 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene?
The IUPAC name of 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene (CID 130342499) is 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene.
What is the SMILES notation for 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene?
The canonical SMILES for 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene is c1ccc(-c2nc(-n3c4cccc5ccc6cc7sc8ccccc8c7c3c6c54)nc3ccc4ccccc4c23)cc1.
What is the InChIKey of 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene?
The InChIKey is FXFQBZWJXRSXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3S/c1-2-10-24(11-3-1)36-34-26-13-5-4-9-22(26)19-20-28(34)39-38(40-36)41-29-15-8-12-23-17-18-25-21-31-35(37(41)33(25)32(23)29)27-14-6-7-16-30(27)42-31/h1-21H.
What are the key properties of 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene?
22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene has a molecular weight of 551.67 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene is sourced from PubChem (CID 130342499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).