33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene

C44H26N4S — CID 137208795

IUPAC33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene
SMILESc1ccc(C2NC(n3c4cc5sc6ccccc6c5c5c6cccc7c8ccccc8n(c8cccc3c8c54)c76)=Nc3ccccc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-12-25(13-3-1)42-28-15-4-7-19-31(28)45-44(46-42)48-34-22-11-21-33-40(34)41-35(48)24-37-38(29-16-6-9-23-36(29)49-37)39(41)30-18-10-17-27-26-14-5-8-20-32(26)47(33)43(27)30/h1-24,42H,(H,45,46)
InChIKeyGWAUMGCMXADUFX-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.54
Rot. Bonds1

About 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene

33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene (PubChem CID 137208795) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene.

Molecular Properties

Compound Name33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene
PubChem CID137208795
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene
SMILESc1ccc(C2NC(n3c4cc5sc6ccccc6c5c5c6cccc7c8ccccc8n(c8cccc3c8c54)c76)=Nc3ccccc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-12-25(13-3-1)42-28-15-4-7-19-31(28)45-44(46-42)48-34-22-11-21-33-40(34)41-35(48)24-37-38(29-16-6-9-23-36(29)49-37)39(41)30-18-10-17-27-26-14-5-8-20-32(26)47(33)43(27)30/h1-24,42H,(H,45,46)
InChIKeyGWAUMGCMXADUFX-UHFFFAOYSA-N
XLogP11.54
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene with MolForge

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Related Compounds

15-phenyl-12-(4-phenyl-3,4-dihydroquinazolin-2-yl)-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 137209288
ethane;4-(4-phenyl-3,4-dihydroquinazolin-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene
CID 145351033
36-phenyl-25-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,33.024,32.026,31.034,38.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(33),22,24(32),26,28,30,34,36-octadecaene
CID 170285602
19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene
CID 142290028
25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289665
3-phenyl-28-[3-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-3,28-diazaheptacyclo[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 163591893
10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
CID 171084621
9-chloro-27-thia-1,13-diazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.020,28.021,26.013,33]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(32),19(31),20(28),21,23,25,29-pentadecaene
CID 166694198
22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
CID 132507508
4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine
CID 137305349
19-(4-methyl-2-pyridinyl)-10-thia-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803136
3-[9-(4-fluorophenyl)carbazol-3-yl]-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]carbazole
CID 136631150

Frequently Asked Questions

What is the IUPAC name of 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene?
The IUPAC name of 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene (CID 137208795) is 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene.
What is the SMILES notation for 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene?
The canonical SMILES for 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene is c1ccc(C2NC(n3c4cc5sc6ccccc6c5c5c6cccc7c8ccccc8n(c8cccc3c8c54)c76)=Nc3ccccc32)cc1.
What is the InChIKey of 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene?
The InChIKey is GWAUMGCMXADUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-12-25(13-3-1)42-28-15-4-7-19-31(28)45-44(46-42)48-34-22-11-21-33-40(34)41-35(48)24-37-38(29-16-6-9-23-36(29)49-37)39(41)30-18-10-17-27-26-14-5-8-20-32(26)47(33)43(27)30/h1-24,42H,(H,45,46).
What are the key properties of 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene?
33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene has a molecular weight of 642.79 g/mol, XLogP of 11.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 33-(4-phenyl-3,4-dihydroquinazolin-2-yl)-10-thia-21,33-diazanonacyclo[19.10.1.113,16.02,14.03,11.04,9.015,20.022,27.028,32]tritriaconta-1(31),2(14),3(11),4,6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaene is sourced from PubChem (CID 137208795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).