CID 119098877

C82H26N2 — CID 119098877

IUPAC—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c7c3c3c8c4c4c9c5c5c2c2c%10c6c6c%11c7c7c3c3c8c8c4c4c%12c9c9c5c2c2c5c%10c6c6c%10c%11c7c7c3c3c8c4c4c8c%12c9c2c2c5c6c5c%10c7c3c4c5c82)n1
InChIInChI=1S/C82H26N2/c1-79(2,3)15-9-7-11-17(83-15)81-13-14-82(18-12-8-10-16(84-18)80(4,5)6)76-70-62-53-43-34-26-20-19-21-23-24-22(20)30(34)37-39-32(24)35-31(23)38-36-29(21)33-25(19)27-28(26)41-44-40(27)45-42(33)52-48(36)56-50(38)54-47(35)55-51(39)57(49(37)53)68(70)72-66(55)65(54)71(77(81)78(72)82)67(56)69-61(52)58(45)63-60(44)64(59(62)46(41)43)74(76)73(63)75(69)81/h7-14H,1-6H3
InChIKeySUYIFNFADIBRGG-UHFFFAOYSA-N
MW1039.12 g/mol
LogP21.92
Rot. Bonds2

About CID 119098877

CID 119098877 (PubChem CID 119098877) has the molecular formula C82H26N2 and a molecular weight of 1039.12 g/mol.

Molecular Properties

Compound NameCID 119098877
PubChem CID119098877
Molecular FormulaC82H26N2
Molecular Weight1039.12 g/mol
Exact Mass1038.21
IUPAC Name—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c7c3c3c8c4c4c9c5c5c2c2c%10c6c6c%11c7c7c3c3c8c8c4c4c%12c9c9c5c2c2c5c%10c6c6c%10c%11c7c7c3c3c8c4c4c8c%12c9c2c2c5c6c5c%10c7c3c4c5c82)n1
InChIInChI=1S/C82H26N2/c1-79(2,3)15-9-7-11-17(83-15)81-13-14-82(18-12-8-10-16(84-18)80(4,5)6)76-70-62-53-43-34-26-20-19-21-23-24-22(20)30(34)37-39-32(24)35-31(23)38-36-29(21)33-25(19)27-28(26)41-44-40(27)45-42(33)52-48(36)56-50(38)54-47(35)55-51(39)57(49(37)53)68(70)72-66(55)65(54)71(77(81)78(72)82)67(56)69-61(52)58(45)63-60(44)64(59(62)46(41)43)74(76)73(63)75(69)81/h7-14H,1-6H3
InChIKeySUYIFNFADIBRGG-UHFFFAOYSA-N
XLogP21.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.12
LogP ≤ 521.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 119098877 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 119098877?
The IUPAC name of CID 119098877 (CID 119098877) is not available.
What is the SMILES notation for CID 119098877?
The canonical SMILES for CID 119098877 is CC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c7c3c3c8c4c4c9c5c5c2c2c%10c6c6c%11c7c7c3c3c8c8c4c4c%12c9c9c5c2c2c5c%10c6c6c%10c%11c7c7c3c3c8c4c4c8c%12c9c2c2c5c6c5c%10c7c3c4c5c82)n1.
What is the InChIKey of CID 119098877?
The InChIKey is SUYIFNFADIBRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H26N2/c1-79(2,3)15-9-7-11-17(83-15)81-13-14-82(18-12-8-10-16(84-18)80(4,5)6)76-70-62-53-43-34-26-20-19-21-23-24-22(20)30(34)37-39-32(24)35-31(23)38-36-29(21)33-25(19)27-28(26)41-44-40(27)45-42(33)52-48(36)56-50(38)54-47(35)55-51(39)57(49(37)53)68(70)72-66(55)65(54)71(77(81)78(72)82)67(56)69-61(52)58(45)63-60(44)64(59(62)46(41)43)74(76)73(63)75(69)81/h7-14H,1-6H3.
What are the key properties of CID 119098877?
CID 119098877 has a molecular weight of 1039.12 g/mol, XLogP of 21.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119098877 is sourced from PubChem (CID 119098877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).