12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]

C49H29N3S — CID 130289380

IUPAC12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]
SMILESc1ccc(-c2nc(-n3c4cc5c(cc4c4c6ccccc6ccc43)-c3ccccc3C53c4ccccc4Sc4ccccc43)nc3ccccc23)cc1
InChIInChI=1S/C49H29N3S/c1-2-15-31(16-3-1)47-34-19-7-11-23-41(34)50-48(51-47)52-42-27-26-30-14-4-5-17-32(30)46(42)36-28-35-33-18-6-8-20-37(33)49(40(35)29-43(36)52)38-21-9-12-24-44(38)53-45-25-13-10-22-39(45)49/h1-29H
InChIKeyBXOFTADGXOPILY-UHFFFAOYSA-N
MW691.86 g/mol
LogP12.37
Rot. Bonds2

About 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]

12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene] (PubChem CID 130289380) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene].

Molecular Properties

Compound Name12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]
PubChem CID130289380
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]
SMILESc1ccc(-c2nc(-n3c4cc5c(cc4c4c6ccccc6ccc43)-c3ccccc3C53c4ccccc4Sc4ccccc43)nc3ccccc23)cc1
InChIInChI=1S/C49H29N3S/c1-2-15-31(16-3-1)47-34-19-7-11-23-41(34)50-48(51-47)52-42-27-26-30-14-4-5-17-32(30)46(42)36-28-35-33-18-6-8-20-37(33)49(40(35)29-43(36)52)38-21-9-12-24-44(38)53-45-25-13-10-22-39(45)49/h1-29H
InChIKeyBXOFTADGXOPILY-UHFFFAOYSA-N
XLogP12.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene] with MolForge

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Related Compounds

CID 134551656
CID 134551656
9-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 90215710
12-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999015
10-phenyl-2-[4-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-10-yl]phenyl]phenothiazine
CID 142324169
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
5-(4-phenylquinazolin-2-yl)spiro[indeno[1,2-b]carbazole-11,9'-xanthene]
CID 129133161
7-(4-phenylquinazolin-2-yl)-10-(5-phenylthiophen-2-yl)benzo[c]carbazole
CID 122692460
3-(4-phenylquinazolin-2-yl)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 118301095
17,21-diphenylspiro[6-oxa-17,21-diazanonacyclo[18.14.0.03,18.04,16.05,13.07,12.022,34.024,32.026,31]tetratriaconta-1,3(18),4(16),5(13),7,9,11,14,19,22,24(32),26,28,30,33-pentadecaene-25,9'-xanthene];12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-xanthene];12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-xanthene];12-(3-phenylquinoxalin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-xanthene]
CID 158635630
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-9-yl]phenothiazine
CID 134431717
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-8-yl]phenothiazine
CID 134432136
CID 134551803
CID 134551803

Frequently Asked Questions

What is the IUPAC name of 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]?
The IUPAC name of 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene] (CID 130289380) is 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene].
What is the SMILES notation for 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]?
The canonical SMILES for 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene] is c1ccc(-c2nc(-n3c4cc5c(cc4c4c6ccccc6ccc43)-c3ccccc3C53c4ccccc4Sc4ccccc43)nc3ccccc23)cc1.
What is the InChIKey of 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]?
The InChIKey is BXOFTADGXOPILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-2-15-31(16-3-1)47-34-19-7-11-23-41(34)50-48(51-47)52-42-27-26-30-14-4-5-17-32(30)46(42)36-28-35-33-18-6-8-20-37(33)49(40(35)29-43(36)52)38-21-9-12-24-44(38)53-45-25-13-10-22-39(45)49/h1-29H.
What are the key properties of 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene]?
12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene] has a molecular weight of 691.86 g/mol, XLogP of 12.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-thioxanthene] is sourced from PubChem (CID 130289380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).