9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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

C36H19N5S2 — CID 138640633

IUPAC9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6cncnc6sc5c5sc6ccccc6c5c43)nc3ccccc23)cc1
InChIInChI=1S/C36H19N5S2/c1-2-10-20(11-3-1)31-21-12-4-7-15-25(21)39-36(40-31)41-26-16-8-5-13-22(26)28-29-24-18-37-19-38-35(24)43-33(29)34-30(32(28)41)23-14-6-9-17-27(23)42-34/h1-19H
InChIKeyIFRWYCWJSDNCCT-UHFFFAOYSA-N
MW585.72 g/mol
LogP9.92
Rot. Bonds2

About 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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

9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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 (PubChem CID 138640633) has the molecular formula C36H19N5S2 and a molecular weight of 585.72 g/mol. Its IUPAC name is 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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.

Molecular Properties

Compound Name9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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
PubChem CID138640633
Molecular FormulaC36H19N5S2
Molecular Weight585.72 g/mol
Exact Mass585.11
IUPAC Name9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6cncnc6sc5c5sc6ccccc6c5c43)nc3ccccc23)cc1
InChIInChI=1S/C36H19N5S2/c1-2-10-20(11-3-1)31-21-12-4-7-15-25(21)39-36(40-31)41-26-16-8-5-13-22(26)28-29-24-18-37-19-38-35(24)43-33(29)34-30(32(28)41)23-14-6-9-17-27(23)42-34/h1-19H
InChIKeyIFRWYCWJSDNCCT-UHFFFAOYSA-N
XLogP9.92
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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 with MolForge

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Related Compounds

9-[4-(4-phenylphenyl)quinazolin-2-yl]-18,21-dithia-9,23-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(27),23,25-dodecaene
CID 138639881
18-(4-phenylquinazolin-2-yl)-9,27-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 138640060
18-[4-(4-phenylphenyl)quinazolin-2-yl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
CID 138640088
27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138639448
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138639265
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
24-(4-phenylquinazolin-2-yl)-3-thia-12,15,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122523947
3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361451
23-(4-phenylquinazolin-2-yl)-3,13-dithia-23-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene
CID 134361610
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-azaheptacyclo[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 118635110
9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-tetrazaheptacyclo[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 138639810
12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene
CID 134361467

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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?
The IUPAC name of 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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 138640633) is 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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.
What is the SMILES notation for 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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?
The canonical SMILES for 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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 is c1ccc(-c2nc(-n3c4ccccc4c4c5c6cncnc6sc5c5sc6ccccc6c5c43)nc3ccccc23)cc1.
What is the InChIKey of 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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?
The InChIKey is IFRWYCWJSDNCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N5S2/c1-2-10-20(11-3-1)31-21-12-4-7-15-25(21)39-36(40-31)41-26-16-8-5-13-22(26)28-29-24-18-37-19-38-35(24)43-33(29)34-30(32(28)41)23-14-6-9-17-27(23)42-34/h1-19H.
What are the key properties of 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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?
9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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 has a molecular weight of 585.72 g/mol, XLogP of 9.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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 is sourced from PubChem (CID 138640633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).