4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine

C90H100N2OS3 — CID 118345550

About 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine

4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine (PubChem CID 118345550) has the molecular formula C90H100N2OS3 and a molecular weight of 1322.00 g/mol. Its IUPAC name is 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
• PubChem CID: 118345550
• Molecular Formula: C90H100N2OS3
• Molecular Weight: 1322.00 g/mol
• Exact Mass: 1320.70
• IUPAC Name: 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccc(C)s7)s6)ccc4-5)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21
• InChI: InChI=1S/C90H100N2OS3/c1-7-11-15-19-23-29-49-89(50-30-24-20-16-12-8-2)75-53-61(5)35-41-67(75)68-42-37-63(55-76(68)89)79-59-80(92-88(91-79)66-40-46-84-73(54-66)74-58-72-71-33-27-28-34-81(71)93-82(72)60-87(74)96-84)64-38-43-69-70-44-39-65(83-47-48-86(95-83)85-45-36-62(6)94-85)57-78(70)90(77(69)56-64,51-31-25-21-17-13-9-3)52-32-26-22-18-14-10-4/h27-28,33-48,53-60H,7-26,29-32,49-52H2,1-6H3
• InChIKey: ZDAPDYXZAVQHNF-UHFFFAOYSA-N
• XLogP: 29.35
• TPSA: 38.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1322.00
LogP ≤ 5	29.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine?

The IUPAC name of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine (CID 118345550) is 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine.

What is the SMILES notation for 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine?

The canonical SMILES for 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccc(C)s7)s6)ccc4-5)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21.

What is the InChIKey of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine?

The InChIKey is ZDAPDYXZAVQHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H100N2OS3/c1-7-11-15-19-23-29-49-89(50-30-24-20-16-12-8-2)75-53-61(5)35-41-67(75)68-42-37-63(55-76(68)89)79-59-80(92-88(91-79)66-40-46-84-73(54-66)74-58-72-71-33-27-28-34-81(71)93-82(72)60-87(74)96-84)64-38-43-69-70-44-39-65(83-47-48-86(95-83)85-45-36-62(6)94-85)57-78(70)90(77(69)56-64,51-31-25-21-17-13-9-3)52-32-26-22-18-14-10-4/h27-28,33-48,53-60H,7-26,29-32,49-52H2,1-6H3.

What are the key properties of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine?

4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine has a molecular weight of 1322.00 g/mol, XLogP of 29.35, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine is sourced from PubChem (CID 118345550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).