6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene

C46H27N3S — CID 163734665

IUPAC6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6sc7c(ccc8ccc9ccccc9c87)c6ccc54)c3)nc3ccccc23)cc1
InChIInChI=1S/C46H27N3S/c1-2-12-30(13-3-1)43-36-17-6-8-19-38(36)47-46(48-43)31-14-10-15-32(27-31)49-39-20-9-7-18-37(39)42-40(49)26-25-35-34-24-23-29-22-21-28-11-4-5-16-33(28)41(29)44(34)50-45(35)42/h1-27H
InChIKeyLCNRULZAKINMCN-UHFFFAOYSA-N
MW653.81 g/mol
LogP12.74
Rot. Bonds3

About 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene

6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene (PubChem CID 163734665) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene.

Molecular Properties

Compound Name6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene
PubChem CID163734665
Molecular FormulaC46H27N3S
Molecular Weight653.81 g/mol
Exact Mass653.19
IUPAC Name6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6sc7c(ccc8ccc9ccccc9c87)c6ccc54)c3)nc3ccccc23)cc1
InChIInChI=1S/C46H27N3S/c1-2-12-30(13-3-1)43-36-17-6-8-19-38(36)47-46(48-43)31-14-10-15-32(27-31)49-39-20-9-7-18-37(39)42-40(49)26-25-35-34-24-23-29-22-21-28-11-4-5-16-33(28)41(29)44(34)50-45(35)42/h1-27H
InChIKeyLCNRULZAKINMCN-UHFFFAOYSA-N
XLogP12.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene 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

12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149674
14-(4-phenylphenyl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165955
12-[3-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149655
9-(4-naphthalen-2-ylquinazolin-2-yl)-14-[3-(4-phenylquinazolin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134509632
2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole
CID 163842912
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene
CID 139551583
21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[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 118602452
15-phenyl-19-[4-(4-phenylquinazolin-2-yl)phenyl]-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene;18-phenyl-22-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-18-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 159257499
7-phenyl-11-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[a]carbazole
CID 166849308
10-carbazol-9-yl-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole;2-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 161241392
1-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]pyrrolo[3,2-c]carbazole
CID 118317427
3-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129276

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene?
The IUPAC name of 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene (CID 163734665) is 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene.
What is the SMILES notation for 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene?
The canonical SMILES for 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6sc7c(ccc8ccc9ccccc9c87)c6ccc54)c3)nc3ccccc23)cc1.
What is the InChIKey of 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene?
The InChIKey is LCNRULZAKINMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-12-30(13-3-1)43-36-17-6-8-19-38(36)47-46(48-43)31-14-10-15-32(27-31)49-39-20-9-7-18-37(39)42-40(49)26-25-35-34-24-23-29-22-21-28-11-4-5-16-33(28)41(29)44(34)50-45(35)42/h1-27H.
What are the key properties of 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene?
6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene has a molecular weight of 653.81 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 6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene is sourced from PubChem (CID 163734665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).