15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene

C54H33N3S — CID 163961771

About 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene

15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene (PubChem CID 163961771) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene
• PubChem CID: 163961771
• Molecular Formula: C54H33N3S
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.24
• IUPAC Name: 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene
• SMILES: c1ccc(-c2cccc3c2sc2c(-c4ccc(-n5c6ccccc6c6cc7c8ccccc8n8c7c(c65)N(c5ccccc5)c5ccccc5-8)cc4)cccc23)cc1
• InChI: InChI=1S/C54H33N3S/c1-3-15-34(16-4-1)38-21-13-23-42-43-24-14-22-39(54(43)58-53(38)42)35-29-31-37(32-30-35)55-46-25-9-7-19-40(46)44-33-45-41-20-8-10-26-47(41)57-49-28-12-11-27-48(49)56(36-17-5-2-6-18-36)52(50(44)55)51(45)57/h1-33H
• InChIKey: SICQWBUAXHTKLX-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene?

The IUPAC name of 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene (CID 163961771) is 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene.

What is the SMILES notation for 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene?

The canonical SMILES for 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene is c1ccc(-c2cccc3c2sc2c(-c4ccc(-n5c6ccccc6c6cc7c8ccccc8n8c7c(c65)N(c5ccccc5)c5ccccc5-8)cc4)cccc23)cc1.

What is the InChIKey of 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene?

The InChIKey is SICQWBUAXHTKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-3-15-34(16-4-1)38-21-13-23-42-43-24-14-22-39(54(43)58-53(38)42)35-29-31-37(32-30-35)55-46-25-9-7-19-40(46)44-33-45-41-20-8-10-26-47(41)57-49-28-12-11-27-48(49)56(36-17-5-2-6-18-36)52(50(44)55)51(45)57/h1-33H.

What are the key properties of 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene?

15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene has a molecular weight of 755.95 g/mol, XLogP of 15.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-18-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-8,15,18-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23,25-dodecaene is sourced from PubChem (CID 163961771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).