15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C₆₂H₃₈N₂S — CID 156514763

About 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 156514763) has the molecular formula C₆₂H₃₈N₂S and a molecular weight of 843.07 g/mol. Its IUPAC name is 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 156514763
• Molecular Formula: C₆₂H₃₈N₂S
• Molecular Weight: 843.07 g/mol
• Exact Mass: 842.28
• IUPAC Name: 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(-c4ccc(-c5ccc(-c6cc7c8ccc9ccccc9c8sc7c7nc8c9ccccc9ccc8n67)cc5)cc4)ccc32)cc1
• InChI: InChI=1S/C62H38N2S/c1-3-15-46(16-4-1)62(47-17-5-2-6-18-47)54-22-12-11-21-50(54)52-37-45(32-35-55(52)62)41-25-23-39(24-26-41)40-27-29-44(30-28-40)57-38-53-51-34-31-43-14-8-10-20-49(43)59(51)65-60(53)61-63-58-48-19-9-7-13-42(48)33-36-56(58)64(57)61/h1-38H
• InChIKey: OLVGYOQLZQBFNE-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.07
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 156514763) is 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(-c4ccc(-c5ccc(-c6cc7c8ccc9ccccc9c8sc7c7nc8c9ccccc9ccc8n67)cc5)cc4)ccc32)cc1.

What is the InChIKey of 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The InChIKey is OLVGYOQLZQBFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N2S/c1-3-15-46(16-4-1)62(47-17-5-2-6-18-47)54-22-12-11-21-50(54)52-37-45(32-35-55(52)62)41-25-23-39(24-26-41)40-27-29-44(30-28-40)57-38-53-51-34-31-43-14-8-10-20-49(43)59(51)65-60(53)61-63-58-48-19-9-7-13-42(48)33-36-56(58)64(57)61/h1-38H.

What are the key properties of 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 843.07 g/mol, XLogP of 16.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 156514763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156514763 — identifiers, structure, computed properties (public domain)

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