30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene

C42H23N3S — CID 155009837

IUPAC30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
SMILESc1ccc(-c2nc(-n3c4cc5sc6ccccc6c5c5c4c4c6c(cccc6ccc43)-c3ccccc3-5)nc3ccccc23)cc1
InChIInChI=1S/C42H23N3S/c1-2-11-25(12-3-1)41-29-16-6-8-19-31(29)43-42(44-41)45-32-22-21-24-13-10-18-27-26-14-4-5-15-28(26)38-37-30-17-7-9-20-34(30)46-35(37)23-33(45)40(38)39(32)36(24)27/h1-23H
InChIKeyKRNCTOKDCNVJHU-UHFFFAOYSA-N
MW601.73 g/mol
LogP11.56
Rot. Bonds2

About 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene

30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene (PubChem CID 155009837) has the molecular formula C42H23N3S and a molecular weight of 601.73 g/mol. Its IUPAC name is 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene.

Molecular Properties

Compound Name30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
PubChem CID155009837
Molecular FormulaC42H23N3S
Molecular Weight601.73 g/mol
Exact Mass601.16
IUPAC Name30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
SMILESc1ccc(-c2nc(-n3c4cc5sc6ccccc6c5c5c4c4c6c(cccc6ccc43)-c3ccccc3-5)nc3ccccc23)cc1
InChIInChI=1S/C42H23N3S/c1-2-11-25(12-3-1)41-29-16-6-8-19-31(29)43-42(44-41)45-32-22-21-24-13-10-18-27-26-14-4-5-15-28(26)38-37-30-17-7-9-20-34(30)46-35(37)23-33(45)40(38)39(32)36(24)27/h1-23H
InChIKeyKRNCTOKDCNVJHU-UHFFFAOYSA-N
XLogP11.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene 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

30-[4-(4-carbazol-9-ylphenyl)phenyl]-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene;30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene;30-(3-phenylquinoxalin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
CID 158387584
17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 163895312
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene
CID 164840623
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218
27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
CID 162090274
3-(4-phenylquinazolin-2-yl)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 118301095
13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398898
15-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166051
15-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-15-azaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaene
CID 162770146
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
23-(3-dibenzofuran-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(3-dibenzothiophen-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 160876282

Frequently Asked Questions

What is the IUPAC name of 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene?
The IUPAC name of 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene (CID 155009837) is 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene.
What is the SMILES notation for 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene?
The canonical SMILES for 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene is c1ccc(-c2nc(-n3c4cc5sc6ccccc6c5c5c4c4c6c(cccc6ccc43)-c3ccccc3-5)nc3ccccc23)cc1.
What is the InChIKey of 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene?
The InChIKey is KRNCTOKDCNVJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3S/c1-2-11-25(12-3-1)41-29-16-6-8-19-31(29)43-42(44-41)45-32-22-21-24-13-10-18-27-26-14-4-5-15-28(26)38-37-30-17-7-9-20-34(30)46-35(37)23-33(45)40(38)39(32)36(24)27/h1-23H.
What are the key properties of 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene?
30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene has a molecular weight of 601.73 g/mol, XLogP of 11.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene is sourced from PubChem (CID 155009837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).