28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C56H31N3S2 — CID 131980179

About 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 131980179) has the molecular formula C56H31N3S2 and a molecular weight of 810.02 g/mol. Its IUPAC name is 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 131980179
• Molecular Formula: C56H31N3S2
• Molecular Weight: 810.02 g/mol
• Exact Mass: 809.20
• IUPAC Name: 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc2c(c1)ccc1ccc(-c3nc(-c4ccc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8sc7c65)cc4)nc4c3sc3ccccc34)cc12
• InChI: InChI=1S/C56H31N3S2/c1-3-13-38-32(11-1)21-22-34-23-24-36(31-45(34)38)50-55-51(43-18-8-10-20-47(43)61-55)58-56(57-50)35-25-28-37(29-26-35)59-52-39-14-4-2-12-33(39)27-30-44(52)48-40-15-5-6-16-41(40)49-42-17-7-9-19-46(42)60-54(49)53(48)59/h1-31H
• InChIKey: NCFFADXXYJQVPU-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.02
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
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 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 131980179) is 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is c1ccc2c(c1)ccc1ccc(-c3nc(-c4ccc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8sc7c65)cc4)nc4c3sc3ccccc34)cc12.

What is the InChIKey of 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is NCFFADXXYJQVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31N3S2/c1-3-13-38-32(11-1)21-22-34-23-24-36(31-45(34)38)50-55-51(43-18-8-10-20-47(43)61-55)58-56(57-50)35-25-28-37(29-26-35)59-52-39-14-4-2-12-33(39)27-30-44(52)48-40-15-5-6-16-41(40)49-42-17-7-9-19-46(42)60-54(49)53(48)59/h1-31H.

What are the key properties of 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 810.02 g/mol, XLogP of 16.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[4-(4-phenanthren-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 131980179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).