3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C58H27F57N2O2 — CID 58385637

IUPAC3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1N1COc2ccc(C(c3ccc4c(c3)CN(c3c(C)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO4)(C(F)(F)F)C(F)(F)F)cc2C1
InChIInChI=1S/C58H27F57N2O2/c1-18-8-25(33(59,60)36(65,66)39(71,72)42(77,78)45(83,84)48(89,90)51(95,96)56(107,108)109)9-19(2)30(18)116-14-21-11-23(4-6-28(21)118-16-116)32(54(101,102)103,55(104,105)106)24-5-7-29-22(12-24)15-117(17-119-29)31-20(3)10-26(34(61,62)37(67,68)40(73,74)43(79,80)46(85,86)49(91,92)52(97,98)57(110,111)112)13-27(31)35(63,64)38(69,70)41(75,76)44(81,82)47(87,88)50(93,94)53(99,100)58(113,114)115/h4-13H,14-17H2,1-3H3
InChIKeyBQTAFGJTUXOFCQ-UHFFFAOYSA-N
MW1866.75 g/mol
LogP25.13
Rot. Bonds25

About 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58385637) has the molecular formula C58H27F57N2O2 and a molecular weight of 1866.75 g/mol. Its IUPAC name is 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58385637
Molecular FormulaC58H27F57N2O2
Molecular Weight1866.75 g/mol
Exact Mass1866.12
IUPAC Name3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1N1COc2ccc(C(c3ccc4c(c3)CN(c3c(C)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO4)(C(F)(F)F)C(F)(F)F)cc2C1
InChIInChI=1S/C58H27F57N2O2/c1-18-8-25(33(59,60)36(65,66)39(71,72)42(77,78)45(83,84)48(89,90)51(95,96)56(107,108)109)9-19(2)30(18)116-14-21-11-23(4-6-28(21)118-16-116)32(54(101,102)103,55(104,105)106)24-5-7-29-22(12-24)15-117(17-119-29)31-20(3)10-26(34(61,62)37(67,68)40(73,74)43(79,80)46(85,86)49(91,92)52(97,98)57(110,111)112)13-27(31)35(63,64)38(69,70)41(75,76)44(81,82)47(87,88)50(93,94)53(99,100)58(113,114)115/h4-13H,14-17H2,1-3H3
InChIKeyBQTAFGJTUXOFCQ-UHFFFAOYSA-N
XLogP25.13
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001866.75
LogP ≤ 525.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 58385637) is 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1N1COc2ccc(C(c3ccc4c(c3)CN(c3c(C)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO4)(C(F)(F)F)C(F)(F)F)cc2C1.
What is the InChIKey of 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is BQTAFGJTUXOFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H27F57N2O2/c1-18-8-25(33(59,60)36(65,66)39(71,72)42(77,78)45(83,84)48(89,90)51(95,96)56(107,108)109)9-19(2)30(18)116-14-21-11-23(4-6-28(21)118-16-116)32(54(101,102)103,55(104,105)106)24-5-7-29-22(12-24)15-117(17-119-29)31-20(3)10-26(34(61,62)37(67,68)40(73,74)43(79,80)46(85,86)49(91,92)52(97,98)57(110,111)112)13-27(31)35(63,64)38(69,70)41(75,76)44(81,82)47(87,88)50(93,94)53(99,100)58(113,114)115/h4-13H,14-17H2,1-3H3.
What are the key properties of 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1866.75 g/mol, XLogP of 25.13, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,6-dimethylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58385637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).