4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline

C44H28N2S — CID 163444132

IUPAC4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline
SMILESC1=CC2=C(c3ccc(-c4ccccc4)cc3)N=C(c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)NC2C=C1
InChIInChI=1S/C44H28N2S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)42-34-18-8-10-20-38(34)45-44(46-42)37-26-36-32-16-5-4-14-30(32)31-15-6-7-17-33(31)40(36)43-41(37)35-19-9-11-21-39(35)47-43/h1-26,38H,(H,45,46)
InChIKeyBBAYQCUUCHINGV-UHFFFAOYSA-N
MW616.79 g/mol
LogP11.44
Rot. Bonds3

About 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline

4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline (PubChem CID 163444132) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline.

Molecular Properties

Compound Name4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline
PubChem CID163444132
Molecular FormulaC44H28N2S
Molecular Weight616.79 g/mol
Exact Mass616.20
IUPAC Name4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline
SMILESC1=CC2=C(c3ccc(-c4ccccc4)cc3)N=C(c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)NC2C=C1
InChIInChI=1S/C44H28N2S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)42-34-18-8-10-20-38(34)45-44(46-42)37-26-36-32-16-5-4-14-30(32)31-15-6-7-17-33(31)40(36)43-41(37)35-19-9-11-21-39(35)47-43/h1-26,38H,(H,45,46)
InChIKeyBBAYQCUUCHINGV-UHFFFAOYSA-N
XLogP11.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline with MolForge

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Related Compounds

2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline
CID 167132438
2,4-diphenyl-6-[3-phenyl-5-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-1,3,5-triazine
CID 139338000
N,N-diphenyl-4-[7-phenyl-10-(4-phenyl-1,8a-dihydroquinazolin-2-yl)benzo[c]carbazol-5-yl]aniline
CID 154968774
9-[9-(4-phenyl-1,8a-dihydroquinazolin-2-yl)dibenzofuran-3-yl]carbazole
CID 170283279
4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine
CID 139337923
4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline
CID 154595766
24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130181347
4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline
CID 139338106
5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 134182644
12-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122426977
1,4-diphenyldibenzothiophene
CID 145331773
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline?
The IUPAC name of 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline (CID 163444132) is 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline.
What is the SMILES notation for 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline?
The canonical SMILES for 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline is C1=CC2=C(c3ccc(-c4ccccc4)cc3)N=C(c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)NC2C=C1.
What is the InChIKey of 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline?
The InChIKey is BBAYQCUUCHINGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)42-34-18-8-10-20-38(34)45-44(46-42)37-26-36-32-16-5-4-14-30(32)31-15-6-7-17-33(31)40(36)43-41(37)35-19-9-11-21-39(35)47-43/h1-26,38H,(H,45,46).
What are the key properties of 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline?
4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline has a molecular weight of 616.79 g/mol, XLogP of 11.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline is sourced from PubChem (CID 163444132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).