4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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

C87H74N4O2S2 — CID 118345439

About 4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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 118345439) has the molecular formula C87H74N4O2S2 and a molecular weight of 1271.71 g/mol. Its IUPAC name is 4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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: 118345439
• Molecular Formula: C87H74N4O2S2
• Molecular Weight: 1271.71 g/mol
• Exact Mass: 1270.53
• IUPAC Name: 4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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(-c4ccc(-c5ccc(-c6cc(C)nc(-c7ccc8sc9cc%10oc%11ccccc%11c%10cc9c8c7)n6)cc5)cc4)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21
• InChI: InChI=1S/C87H74N4O2S2/c1-5-7-9-11-13-19-41-87(42-20-14-12-10-8-6-2)72-43-53(3)25-37-62(72)63-38-34-59(47-73(63)87)76-50-75(90-86(91-76)61-36-40-82-69(46-61)71-49-67-65-22-16-18-24-78(65)93-80(67)52-84(71)95-82)58-32-28-56(29-33-58)55-26-30-57(31-27-55)74-44-54(4)88-85(89-74)60-35-39-81-68(45-60)70-48-66-64-21-15-17-23-77(64)92-79(66)51-83(70)94-81/h15-18,21-40,43-52H,5-14,19-20,41-42H2,1-4H3
• InChIKey: NUWYBTTURWSZQJ-UHFFFAOYSA-N
• XLogP: 26.19
• TPSA: 77.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.71
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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 118345439) is 4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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(-c4ccc(-c5ccc(-c6cc(C)nc(-c7ccc8sc9cc%10oc%11ccccc%11c%10cc9c8c7)n6)cc5)cc4)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21.

What is the InChIKey of 4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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 NUWYBTTURWSZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H74N4O2S2/c1-5-7-9-11-13-19-41-87(42-20-14-12-10-8-6-2)72-43-53(3)25-37-62(72)63-38-34-59(47-73(63)87)76-50-75(90-86(91-76)61-36-40-82-69(46-61)71-49-67-65-22-16-18-24-78(65)93-80(67)52-84(71)95-82)58-32-28-56(29-33-58)55-26-30-57(31-27-55)74-44-54(4)88-85(89-74)60-35-39-81-68(45-60)70-48-66-64-21-15-17-23-77(64)92-79(66)51-83(70)94-81/h15-18,21-40,43-52H,5-14,19-20,41-42H2,1-4H3.

What are the key properties of 4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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 1271.71 g/mol, XLogP of 26.19, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[4-[4-[6-(7-methyl-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)pyrimidin-4-yl]phenyl]phenyl]-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 118345439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).