11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene

C44H32N4S — CID 144969937

IUPAC11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene
SMILESC1=Cc2c(c3cc4c5ccc6c7ccccc7sc6c5n(C5Nc6ccccc6C(c6ccccc6)N5)c4cc3n2-c2ccccc2)CC1
InChIInChI=1S/C44H32N4S/c1-3-13-27(14-4-1)41-33-19-7-10-20-36(33)45-44(46-41)48-39-26-38-34(29-17-8-11-21-37(29)47(38)28-15-5-2-6-16-28)25-35(39)31-23-24-32-30-18-9-12-22-40(30)49-43(32)42(31)48/h1-7,9-16,18-26,41,44-46H,8,17H2
InChIKeyBDABUGVRRJWSKP-UHFFFAOYSA-N
MW648.84 g/mol
LogP11.33
Rot. Bonds3

About 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene

11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene (PubChem CID 144969937) has the molecular formula C44H32N4S and a molecular weight of 648.84 g/mol. Its IUPAC name is 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene.

Molecular Properties

Compound Name11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene
PubChem CID144969937
Molecular FormulaC44H32N4S
Molecular Weight648.84 g/mol
Exact Mass648.23
IUPAC Name11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene
SMILESC1=Cc2c(c3cc4c5ccc6c7ccccc7sc6c5n(C5Nc6ccccc6C(c6ccccc6)N5)c4cc3n2-c2ccccc2)CC1
InChIInChI=1S/C44H32N4S/c1-3-13-27(14-4-1)41-33-19-7-10-20-36(33)45-44(46-41)48-39-26-38-34(29-17-8-11-21-37(29)47(38)28-15-5-2-6-16-28)25-35(39)31-23-24-32-30-18-9-12-22-40(30)49-43(32)42(31)48/h1-7,9-16,18-26,41,44-46H,8,17H2
InChIKeyBDABUGVRRJWSKP-UHFFFAOYSA-N
XLogP11.33
TPSA33.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene with MolForge

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Related Compounds

21-phenyl-24-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 145085116
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-(3-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 159033679
24-phenyl-1,3,10,24-tetrazanonacyclo[18.13.1.02,11.04,9.012,34.014,19.021,33.023,31.025,30]tetratriaconta-4,6,8,12,14,16,18,20(34),21(33),22,25(30),26,31-tridecaene
CID 144995574
16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134400077
15-phenyl-11-[4-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 144969868
15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene
CID 126700539
9-(9-dibenzothiophen-4-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 155027642
22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
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5-(4,6-diphenylpyrimidin-2-yl)-7-phenyl-10,11-dihydroindolo[2,3-b]carbazole
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10-[4-(8-dibenzothiophen-4-yl-3,4-dihydrocarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 139457346
6-tert-butyl-9-phenyl-3,4-dihydrocarbazole
CID 134351479
11-phenyl-12-[3-[3-(12-phenyl-7,8-dihydroindolo[2,3-a]carbazol-11-yl)-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 88912475

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene?
The IUPAC name of 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene (CID 144969937) is 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene.
What is the SMILES notation for 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene?
The canonical SMILES for 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene is C1=Cc2c(c3cc4c5ccc6c7ccccc7sc6c5n(C5Nc6ccccc6C(c6ccccc6)N5)c4cc3n2-c2ccccc2)CC1.
What is the InChIKey of 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene?
The InChIKey is BDABUGVRRJWSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4S/c1-3-13-27(14-4-1)41-33-19-7-10-20-36(33)45-44(46-41)48-39-26-38-34(29-17-8-11-21-37(29)47(38)28-15-5-2-6-16-28)25-35(39)31-23-24-32-30-18-9-12-22-40(30)49-43(32)42(31)48/h1-7,9-16,18-26,41,44-46H,8,17H2.
What are the key properties of 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene?
11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene has a molecular weight of 648.84 g/mol, XLogP of 11.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene is sourced from PubChem (CID 144969937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).