19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene

C44H31N3S — CID 134337944

IUPAC19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
SMILESCC(C)(C)c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6cc7c(cc6ccc5c43)sc3ccccc37)nc3ccccc23)cc1
InChIInChI=1S/C44H31N3S/c1-44(2,3)28-19-16-26(17-20-28)41-34-12-4-7-13-37(34)45-43(46-41)47-38-14-8-5-10-30(38)33-23-22-29-32(42(33)47)21-18-27-24-40-36(25-35(27)29)31-11-6-9-15-39(31)48-40/h4-25H,1-3H3
InChIKeyXONIHPMQHGCWGQ-UHFFFAOYSA-N
MW633.82 g/mol
LogP12.37
Rot. Bonds2

About 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene

19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 134337944) has the molecular formula C44H31N3S and a molecular weight of 633.82 g/mol. Its IUPAC name is 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
PubChem CID134337944
Molecular FormulaC44H31N3S
Molecular Weight633.82 g/mol
Exact Mass633.22
IUPAC Name19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
SMILESCC(C)(C)c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6cc7c(cc6ccc5c43)sc3ccccc37)nc3ccccc23)cc1
InChIInChI=1S/C44H31N3S/c1-44(2,3)28-19-16-26(17-20-28)41-34-12-4-7-13-37(34)45-43(46-41)47-38-14-8-5-10-30(38)33-23-22-29-32(42(33)47)21-18-27-24-40-36(25-35(27)29)31-11-6-9-15-39(31)48-40/h4-25H,1-3H3
InChIKeyXONIHPMQHGCWGQ-UHFFFAOYSA-N
XLogP12.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene with MolForge

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Related Compounds

7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 126702033
19-(4,6-diphenylquinazolin-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;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
CID 159696399
1-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568323
1-(3-dibenzothiophen-2-ylphenyl)-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568439
22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122466175
24-[4-(4-phenylphenyl)quinazolin-2-yl]-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432163
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 140775884
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
3-phenyl-16-(4-phenylquinazolin-2-yl)-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 122465729
12-(4-dibenzothiophen-2-ylquinazolin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole
CID 71291239

Frequently Asked Questions

What is the IUPAC name of 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene (CID 134337944) is 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene is CC(C)(C)c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6cc7c(cc6ccc5c43)sc3ccccc37)nc3ccccc23)cc1.
What is the InChIKey of 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene?
The InChIKey is XONIHPMQHGCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3S/c1-44(2,3)28-19-16-26(17-20-28)41-34-12-4-7-13-37(34)45-43(46-41)47-38-14-8-5-10-30(38)33-23-22-29-32(42(33)47)21-18-27-24-40-36(25-35(27)29)31-11-6-9-15-39(31)48-40/h4-25H,1-3H3.
What are the key properties of 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene?
19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 633.82 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 19-[4-(4-tert-butylphenyl)quinazolin-2-yl]-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 134337944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).