3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C43H31N3S — CID 129295251

IUPAC3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2sc3c(ccc4c5ccccc5n(C5N=C(c6ccccc6)c6cc(-c7ccccc7)ccc6N5)c43)c21
InChIInChI=1S/C43H31N3S/c1-43(2)34-19-11-9-18-31(34)40-37(43)32-23-22-30-29-17-10-12-20-36(29)46(39(30)41(32)47-40)42-44-35-24-21-28(26-13-5-3-6-14-26)25-33(35)38(45-42)27-15-7-4-8-16-27/h3-25,42,44H,1-2H3
InChIKeyHYISXSWXAHLJMN-UHFFFAOYSA-N
MW621.81 g/mol
LogP11.40
Rot. Bonds3

About 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 129295251) has the molecular formula C43H31N3S and a molecular weight of 621.81 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID129295251
Molecular FormulaC43H31N3S
Molecular Weight621.81 g/mol
Exact Mass621.22
IUPAC Name3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2sc3c(ccc4c5ccccc5n(C5N=C(c6ccccc6)c6cc(-c7ccccc7)ccc6N5)c43)c21
InChIInChI=1S/C43H31N3S/c1-43(2)34-19-11-9-18-31(34)40-37(43)32-23-22-30-29-17-10-12-20-36(29)46(39(30)41(32)47-40)42-44-35-24-21-28(26-13-5-3-6-14-26)25-33(35)38(45-42)27-15-7-4-8-16-27/h3-25,42,44H,1-2H3
InChIKeyHYISXSWXAHLJMN-UHFFFAOYSA-N
XLogP11.40
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Related Compounds

1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole
CID 129312385
12-(4-phenyl-1,2-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 163718010
15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
CID 118602162
7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
CID 118602496
15,15-dimethyl-3-naphthalen-2-yl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602369
7-methyl-7-phenyl-5-(4-phenyl-1,2-dihydroquinazolin-2-yl)indeno[2,1-b]carbazole
CID 145377266
15,15-dimethyl-3-(4-phenyl-4,4a-dihydrobenzo[h]quinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 129295230
11-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 166961471
2-(9,9-dimethylfluoren-3-yl)-9-(1-methyl-4-phenyl-2H-quinazolin-2-yl)carbazole
CID 163925777
24-[4-(9,9-dimethylfluoren-2-yl)-1,2-dihydrobenzo[h]quinazolin-2-yl]-15-methyl-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 126634763
3,3,14,14-tetramethyl-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15,17,19-nonaene
CID 142318096
17-[9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazol-3-yl]-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
CID 170219919

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 129295251) is 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is CC1(C)c2ccccc2-c2sc3c(ccc4c5ccccc5n(C5N=C(c6ccccc6)c6cc(-c7ccccc7)ccc6N5)c43)c21.
What is the InChIKey of 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is HYISXSWXAHLJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3S/c1-43(2)34-19-11-9-18-31(34)40-37(43)32-23-22-30-29-17-10-12-20-36(29)46(39(30)41(32)47-40)42-44-35-24-21-28(26-13-5-3-6-14-26)25-33(35)38(45-42)27-15-7-4-8-16-27/h3-25,42,44H,1-2H3.
What are the key properties of 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 621.81 g/mol, XLogP of 11.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 129295251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).