25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene

C48H29N3S2 — CID 142289665

About 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene

25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene (PubChem CID 142289665) has the molecular formula C48H29N3S2 and a molecular weight of 711.92 g/mol. Its IUPAC name is 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

• Compound Name: 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
• PubChem CID: 142289665
• Molecular Formula: C48H29N3S2
• Molecular Weight: 711.92 g/mol
• Exact Mass: 711.18
• IUPAC Name: 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
• SMILES: c1ccc(-c2ccc(C3NC(n4c5ccccc5c5c6ccc7ccc8sc9ccccc9c8c7c6ccc54)=Nc4c3sc3ccccc43)cc2)cc1
• InChI: InChI=1S/C48H29N3S2/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)45-47-46(36-14-6-9-17-40(36)53-47)50-48(49-45)51-37-15-7-4-12-34(37)43-33-24-22-30-23-27-41-44(35-13-5-8-16-39(35)52-41)42(30)32(33)25-26-38(43)51/h1-27,45H,(H,49,50)
• InChIKey: OXBWSWFFYGWUAA-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.92
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?

The IUPAC name of 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene (CID 142289665) is 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene.

What is the SMILES notation for 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?

The canonical SMILES for 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene is c1ccc(-c2ccc(C3NC(n4c5ccccc5c5c6ccc7ccc8sc9ccccc9c8c7c6ccc54)=Nc4c3sc3ccccc43)cc2)cc1.

What is the InChIKey of 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?

The InChIKey is OXBWSWFFYGWUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S2/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)45-47-46(36-14-6-9-17-40(36)53-47)50-48(49-45)51-37-15-7-4-12-34(37)43-33-24-22-30-23-27-41-44(35-13-5-8-16-39(35)52-41)42(30)32(33)25-26-38(43)51/h1-27,45H,(H,49,50).

What are the key properties of 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?

25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene has a molecular weight of 711.92 g/mol, XLogP of 13.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 142289665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).