4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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

C61H60N2OS3 — CID 118345767

IUPAC4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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(-c4ccc(-c5ccc(C)s5)s4)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21
InChIInChI=1S/C61H60N2OS3/c1-5-7-9-11-13-17-31-61(32-18-14-12-10-8-6-2)49-33-39(3)21-25-43(49)44-26-23-41(35-50(44)61)51-37-52(56-29-30-58(67-56)57-27-22-40(4)65-57)63-60(62-51)42-24-28-55-47(34-42)48-36-46-45-19-15-16-20-53(45)64-54(46)38-59(48)66-55/h15-16,19-30,33-38H,5-14,17-18,31-32H2,1-4H3
InChIKeyCTNJJRMZIMSMAV-UHFFFAOYSA-N
MW933.36 g/mol
LogP19.92
Rot. Bonds18

About 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-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 118345767) has the molecular formula C61H60N2OS3 and a molecular weight of 933.36 g/mol. Its IUPAC name is 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-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 CID118345767
Molecular FormulaC61H60N2OS3
Molecular Weight933.36 g/mol
Exact Mass932.39
IUPAC Name4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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(-c4ccc(-c5ccc(C)s5)s4)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21
InChIInChI=1S/C61H60N2OS3/c1-5-7-9-11-13-17-31-61(32-18-14-12-10-8-6-2)49-33-39(3)21-25-43(49)44-26-23-41(35-50(44)61)51-37-52(56-29-30-58(67-56)57-27-22-40(4)65-57)63-60(62-51)42-24-28-55-47(34-42)48-36-46-45-19-15-16-20-53(45)64-54(46)38-59(48)66-55/h15-16,19-30,33-38H,5-14,17-18,31-32H2,1-4H3
InChIKeyCTNJJRMZIMSMAV-UHFFFAOYSA-N
XLogP19.92
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.36
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-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 118345767) is 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-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(-c4ccc(-c5ccc(C)s5)s4)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21.
What is the InChIKey of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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 CTNJJRMZIMSMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60N2OS3/c1-5-7-9-11-13-17-31-61(32-18-14-12-10-8-6-2)49-33-39(3)21-25-43(49)44-26-23-41(35-50(44)61)51-37-52(56-29-30-58(67-56)57-27-22-40(4)65-57)63-60(62-51)42-24-28-55-47(34-42)48-36-46-45-19-15-16-20-53(45)64-54(46)38-59(48)66-55/h15-16,19-30,33-38H,5-14,17-18,31-32H2,1-4H3.
What are the key properties of 4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-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-[5-(5-methylthiophen-2-yl)thiophen-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 933.36 g/mol, XLogP of 19.92, 18 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-[5-(5-methylthiophen-2-yl)thiophen-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 118345767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).