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

C41H29N3S — CID 129295230

IUPAC15,15-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
SMILESCC1(C)c2ccccc2-c2sc3c(ccc4c5ccccc5n(C5=NC(c6ccccc6)C6C=Cc7ccccc7C6=N5)c43)c21
InChIInChI=1S/C41H29N3S/c1-41(2)32-18-10-8-17-29(32)38-34(41)30-23-22-28-27-16-9-11-19-33(27)44(37(28)39(30)45-38)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40/h3-23,31,35H,1-2H3
InChIKeyHSYZFKVIPISKBK-UHFFFAOYSA-N
MW595.77 g/mol
LogP10.41
Rot. Bonds1

About 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

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 (PubChem CID 129295230) has the molecular formula C41H29N3S and a molecular weight of 595.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,15-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
PubChem CID129295230
Molecular FormulaC41H29N3S
Molecular Weight595.77 g/mol
Exact Mass595.21
IUPAC Name15,15-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
SMILESCC1(C)c2ccccc2-c2sc3c(ccc4c5ccccc5n(C5=NC(c6ccccc6)C6C=Cc7ccccc7C6=N5)c43)c21
InChIInChI=1S/C41H29N3S/c1-41(2)32-18-10-8-17-29(32)38-34(41)30-23-22-28-27-16-9-11-19-33(27)44(37(28)39(30)45-38)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40/h3-23,31,35H,1-2H3
InChIKeyHSYZFKVIPISKBK-UHFFFAOYSA-N
XLogP10.41
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
7,7-dimethyl-12-[4-(4-phenylphenyl)-4a,8a-dihydroquinazolin-2-yl]indeno[1,2-a]carbazole
CID 126627646
12-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 163676528
21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;15,15-dimethyl-3-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;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[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 165073368
12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 176592557
21,21-dimethyl-3-(6-naphthalen-1-yl-4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602246
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
7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole
CID 145238301
21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2sc3c(ccc4c5ccccc5n(C5=NC(c6ccccc6)C6C=Cc7ccccc7C6=N5)c43)c21.
What is the InChIKey of 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?
The InChIKey is HSYZFKVIPISKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3S/c1-41(2)32-18-10-8-17-29(32)38-34(41)30-23-22-28-27-16-9-11-19-33(27)44(37(28)39(30)45-38)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40/h3-23,31,35H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 595.77 g/mol, XLogP of 10.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129295230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).