CID 101239700

C68H10N2 — CID 101239700

IUPAC—
SMILESCN(C)c1ccc(-n2c3c4c5c6c7c8c9c%10c%11c%12c%13c%10c%10c8c8c%14c%10c%10c%13c%13c%15c%12c%12c%16c%11c%11c9c7c7c9c%11c%16c%11c%16c%12c%15c%12c%15c%13c%10c%10c%14c(c4c86)c4c%10c%15c6c%12c%16c8c%11c9c(c75)c3c8c6c42)cc1
InChIInChI=1S/C68H10N2/c1-69(2)7-3-5-8(6-4-7)70-67-63-56-49-37-29-20-11-9-10-12-15(11)24-31(29)39-40-32(24)30-21(12)23-19-14(10)17-16-13(9)18-22(20)35(37)43-41-27(18)25(16)33-34-26(17)28(19)42-44-36(23)38(30)50-52(40)61(60(63)51(39)49)64-57(50)55(44)59-48(42)46(34)53-45(33)47(41)58(54(43)56)65(67)62(53)66(59)68(64)70/h3-6H,1-2H3
InChIKeyPVFDTIUOHWXKFD-UHFFFAOYSA-N
MW854.84 g/mol
LogP19.15
Rot. Bonds2

About CID 101239700

CID 101239700 (PubChem CID 101239700) has the molecular formula C68H10N2 and a molecular weight of 854.84 g/mol.

Molecular Properties

Compound NameCID 101239700
PubChem CID101239700
Molecular FormulaC68H10N2
Molecular Weight854.84 g/mol
Exact Mass854.08
IUPAC Name—
SMILESCN(C)c1ccc(-n2c3c4c5c6c7c8c9c%10c%11c%12c%13c%10c%10c8c8c%14c%10c%10c%13c%13c%15c%12c%12c%16c%11c%11c9c7c7c9c%11c%16c%11c%16c%12c%15c%12c%15c%13c%10c%10c%14c(c4c86)c4c%10c%15c6c%12c%16c8c%11c9c(c75)c3c8c6c42)cc1
InChIInChI=1S/C68H10N2/c1-69(2)7-3-5-8(6-4-7)70-67-63-56-49-37-29-20-11-9-10-12-15(11)24-31(29)39-40-32(24)30-21(12)23-19-14(10)17-16-13(9)18-22(20)35(37)43-41-27(18)25(16)33-34-26(17)28(19)42-44-36(23)38(30)50-52(40)61(60(63)51(39)49)64-57(50)55(44)59-48(42)46(34)53-45(33)47(41)58(54(43)56)65(67)62(53)66(59)68(64)70/h3-6H,1-2H3
InChIKeyPVFDTIUOHWXKFD-UHFFFAOYSA-N
XLogP19.15
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.84
LogP ≤ 519.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 101239700?
The IUPAC name of CID 101239700 (CID 101239700) is not available.
What is the SMILES notation for CID 101239700?
The canonical SMILES for CID 101239700 is CN(C)c1ccc(-n2c3c4c5c6c7c8c9c%10c%11c%12c%13c%10c%10c8c8c%14c%10c%10c%13c%13c%15c%12c%12c%16c%11c%11c9c7c7c9c%11c%16c%11c%16c%12c%15c%12c%15c%13c%10c%10c%14c(c4c86)c4c%10c%15c6c%12c%16c8c%11c9c(c75)c3c8c6c42)cc1.
What is the InChIKey of CID 101239700?
The InChIKey is PVFDTIUOHWXKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H10N2/c1-69(2)7-3-5-8(6-4-7)70-67-63-56-49-37-29-20-11-9-10-12-15(11)24-31(29)39-40-32(24)30-21(12)23-19-14(10)17-16-13(9)18-22(20)35(37)43-41-27(18)25(16)33-34-26(17)28(19)42-44-36(23)38(30)50-52(40)61(60(63)51(39)49)64-57(50)55(44)59-48(42)46(34)53-45(33)47(41)58(54(43)56)65(67)62(53)66(59)68(64)70/h3-6H,1-2H3.
What are the key properties of CID 101239700?
CID 101239700 has a molecular weight of 854.84 g/mol, XLogP of 19.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101239700 is sourced from PubChem (CID 101239700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).