4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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

C94H104N2OS — CID 118345434

IUPAC4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccc(C)cc7)cc6)ccc4-5)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21
InChIInChI=1S/C94H104N2OS/c1-7-11-15-19-23-29-53-93(54-30-24-20-16-12-8-2)82-57-66(6)37-48-74(82)76-50-45-71(60-84(76)93)86-63-87(96-92(95-86)73-47-52-90-80(58-73)81-62-79-78-33-27-28-34-88(78)97-89(79)64-91(81)98-90)72-46-51-77-75-49-44-70(69-42-40-68(41-43-69)67-38-35-65(5)36-39-67)59-83(75)94(85(77)61-72,55-31-25-21-17-13-9-3)56-32-26-22-18-14-10-4/h27-28,33-52,57-64H,7-26,29-32,53-56H2,1-6H3
InChIKeyLTNLVULTFPDDNL-UHFFFAOYSA-N
MW1309.95 g/mol
LogP29.23
Rot. Bonds33

About 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-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 118345434) has the molecular formula C94H104N2OS and a molecular weight of 1309.95 g/mol. Its IUPAC name is 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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 Name4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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 CID118345434
Molecular FormulaC94H104N2OS
Molecular Weight1309.95 g/mol
Exact Mass1308.79
IUPAC Name4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccc(C)cc7)cc6)ccc4-5)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21
InChIInChI=1S/C94H104N2OS/c1-7-11-15-19-23-29-53-93(54-30-24-20-16-12-8-2)82-57-66(6)37-48-74(82)76-50-45-71(60-84(76)93)86-63-87(96-92(95-86)73-47-52-90-80(58-73)81-62-79-78-33-27-28-34-88(78)97-89(79)64-91(81)98-90)72-46-51-77-75-49-44-70(69-42-40-68(41-43-69)67-38-35-65(5)36-39-67)59-83(75)94(85(77)61-72,55-31-25-21-17-13-9-3)56-32-26-22-18-14-10-4/h27-28,33-52,57-64H,7-26,29-32,53-56H2,1-6H3
InChIKeyLTNLVULTFPDDNL-UHFFFAOYSA-N
XLogP29.23
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.95
LogP ≤ 529.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-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 118345434) is 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-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)cc7)cc6)ccc4-5)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21.
What is the InChIKey of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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 LTNLVULTFPDDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H104N2OS/c1-7-11-15-19-23-29-53-93(54-30-24-20-16-12-8-2)82-57-66(6)37-48-74(82)76-50-45-71(60-84(76)93)86-63-87(96-92(95-86)73-47-52-90-80(58-73)81-62-79-78-33-27-28-34-88(78)97-89(79)64-91(81)98-90)72-46-51-77-75-49-44-70(69-42-40-68(41-43-69)67-38-35-65(5)36-39-67)59-83(75)94(85(77)61-72,55-31-25-21-17-13-9-3)56-32-26-22-18-14-10-4/h27-28,33-52,57-64H,7-26,29-32,53-56H2,1-6H3.
What are the key properties of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-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 1309.95 g/mol, XLogP of 29.23, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-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 118345434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).