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

C47H31N3S — CID 118602246

IUPAC21,21-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
SMILESCC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccccc4)c4cc(-c5cccc6ccccc56)ccc4n3)c21
InChIInChI=1S/C47H31N3S/c1-47(2)38-21-10-8-19-35(38)41-36-25-24-34-33-18-9-11-22-40(33)50(43(34)44(36)51-45(41)47)46-48-39-26-23-30(32-20-12-16-28-13-6-7-17-31(28)32)27-37(39)42(49-46)29-14-4-3-5-15-29/h3-27H,1-2H3
InChIKeyUFKXERMLHOIANW-UHFFFAOYSA-N
MW669.85 g/mol
LogP12.74
Rot. Bonds3

About 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

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 (PubChem CID 118602246) has the molecular formula C47H31N3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21,21-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
PubChem CID118602246
Molecular FormulaC47H31N3S
Molecular Weight669.85 g/mol
Exact Mass669.22
IUPAC Name21,21-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
SMILESCC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccccc4)c4cc(-c5cccc6ccccc56)ccc4n3)c21
InChIInChI=1S/C47H31N3S/c1-47(2)38-21-10-8-19-35(38)41-36-25-24-34-33-18-9-11-22-40(33)50(43(34)44(36)51-45(41)47)46-48-39-26-23-30(32-20-12-16-28-13-6-7-17-31(28)32)27-37(39)42(49-46)29-14-4-3-5-15-29/h3-27H,1-2H3
InChIKeyUFKXERMLHOIANW-UHFFFAOYSA-N
XLogP12.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602379
21,21-dimethyl-3-(4-methylquinazolin-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;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-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;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-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;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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 160903658
21,21-diphenyl-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 118602276
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
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-diphenylquinazolin-2-yl)-15,15-dimethyl-23-oxa-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 118602121
19-(4,6-diphenylquinazolin-2-yl)-5,5-dimethyl-19-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
CID 134337941
8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510050
1-[3-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 148655486
12-(4-dibenzothiophen-2-ylquinazolin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole
CID 71291239
1-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-3-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccccc4)c4cc(-c5cccc6ccccc56)ccc4n3)c21.
What is the InChIKey of 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?
The InChIKey is UFKXERMLHOIANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3S/c1-47(2)38-21-10-8-19-35(38)41-36-25-24-34-33-18-9-11-22-40(33)50(43(34)44(36)51-45(41)47)46-48-39-26-23-30(32-20-12-16-28-13-6-7-17-31(28)32)27-37(39)42(49-46)29-14-4-3-5-15-29/h3-27H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 669.85 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118602246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).