9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene

C42H23N3S — CID 134436031

IUPAC9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2nc(-c3ccc4sc5c(ccc6c5ccc5c6c6cccc7c8ccccc8n5c76)c4c3)nc3ccccc23)cc1
InChIInChI=1S/C42H23N3S/c1-2-9-24(10-3-1)39-31-12-4-6-15-34(31)43-42(44-39)25-17-22-37-33(23-25)30-19-18-27-29(41(30)46-37)20-21-36-38(27)32-14-8-13-28-26-11-5-7-16-35(26)45(36)40(28)32/h1-23H
InChIKeyVLTSRPWOAMHKAL-UHFFFAOYSA-N
MW601.73 g/mol
LogP11.64
Rot. Bonds2

About 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene

9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene (PubChem CID 134436031) has the molecular formula C42H23N3S and a molecular weight of 601.73 g/mol. Its IUPAC name is 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene
PubChem CID134436031
Molecular FormulaC42H23N3S
Molecular Weight601.73 g/mol
Exact Mass601.16
IUPAC Name9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2nc(-c3ccc4sc5c(ccc6c5ccc5c6c6cccc7c8ccccc8n5c76)c4c3)nc3ccccc23)cc1
InChIInChI=1S/C42H23N3S/c1-2-9-24(10-3-1)39-31-12-4-6-15-34(31)43-42(44-39)25-17-22-37-33(23-25)30-19-18-27-29(41(30)46-37)20-21-36-38(27)32-14-8-13-28-26-11-5-7-16-35(26)45(36)40(28)32/h1-23H
InChIKeyVLTSRPWOAMHKAL-UHFFFAOYSA-N
XLogP11.64
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene with MolForge

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Related Compounds

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28-(4-naphtho[1,2-b][1]benzothiol-8-yl-6-phenyl-1,3,5-triazin-2-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene
CID 166694540
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9-phenyl-5-(4-phenylquinazolin-2-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
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2-phenyl-4-[4-[6-[4-(2-phenylquinazolin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]quinazoline
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2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenylquinazoline
CID 155328603
12-[3-[6-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 126630940
bis(17-(4-carbazol-9-ylphenyl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene);21-(4,6-diphenylpyrimidin-2-yl)-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,21-diphenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-21-(4-phenylquinazolin-2-yl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;21-phenyl-17-[8-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 165083961
5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene
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26-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
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6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
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4-(4-dibenzothiophen-2-ylquinazolin-2-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
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Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene?
The IUPAC name of 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene (CID 134436031) is 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene is c1ccc(-c2nc(-c3ccc4sc5c(ccc6c5ccc5c6c6cccc7c8ccccc8n5c76)c4c3)nc3ccccc23)cc1.
What is the InChIKey of 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene?
The InChIKey is VLTSRPWOAMHKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3S/c1-2-9-24(10-3-1)39-31-12-4-6-15-34(31)43-42(44-39)25-17-22-37-33(23-25)30-19-18-27-29(41(30)46-37)20-21-36-38(27)32-14-8-13-28-26-11-5-7-16-35(26)45(36)40(28)32/h1-23H.
What are the key properties of 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene?
9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene has a molecular weight of 601.73 g/mol, XLogP of 11.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 134436031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).