CID 170124427

C91H58N3+3 — CID 170124427

IUPAC—
SMILESCc1cc2[n+](cc1-c1ccccc1)C1=CC3C45/C=C6\c7ccccc7-c7cc4c(cc7-c4ccccc4)-c4cccc[n+]4C35C3=CC1(/C1=C/C45CC64[n+]4ccccc4-c4cc(-c6ccccc6)c(cc45)-c4ccccc41)c1cc(c(-c4ccccc4)cc1-2)-c1ccccc13
InChIInChI=1S/C91H58N3/c1-55-42-84-73-44-67(57-26-8-3-9-27-57)70-47-77(73)88-51-81(65-37-19-16-34-62(65)70)91-85(49-86(88)92(84)53-75(55)59-30-12-5-13-31-59)89(91)52-80(64-36-18-15-33-61(64)71-48-78(89)74(83-39-21-23-41-94(83)91)45-68(71)58-28-10-4-11-29-58)90-54-87(90)50-79(88)63-35-17-14-32-60(63)69-46-76(87)72(82-38-20-22-40-93(82)90)43-66(69)56-24-6-2-7-25-56/h2-53,85H,54H2,1H3/q+3/b79-50-,80-52+
InChIKeyMMXBPJTZVZKDOJ-BDCLUGCHSA-N
MW1193.49 g/mol
LogP19.17
Rot. Bonds4

About CID 170124427

CID 170124427 (PubChem CID 170124427) has the molecular formula C91H58N3+3 and a molecular weight of 1193.49 g/mol.

Molecular Properties

Compound NameCID 170124427
PubChem CID170124427
Molecular FormulaC91H58N3+3
Molecular Weight1193.49 g/mol
Exact Mass1192.46
IUPAC Name—
SMILESCc1cc2[n+](cc1-c1ccccc1)C1=CC3C45/C=C6\c7ccccc7-c7cc4c(cc7-c4ccccc4)-c4cccc[n+]4C35C3=CC1(/C1=C/C45CC64[n+]4ccccc4-c4cc(-c6ccccc6)c(cc45)-c4ccccc41)c1cc(c(-c4ccccc4)cc1-2)-c1ccccc13
InChIInChI=1S/C91H58N3/c1-55-42-84-73-44-67(57-26-8-3-9-27-57)70-47-77(73)88-51-81(65-37-19-16-34-62(65)70)91-85(49-86(88)92(84)53-75(55)59-30-12-5-13-31-59)89(91)52-80(64-36-18-15-33-61(64)71-48-78(89)74(83-39-21-23-41-94(83)91)45-68(71)58-28-10-4-11-29-58)90-54-87(90)50-79(88)63-35-17-14-32-60(63)69-46-76(87)72(82-38-20-22-40-93(82)90)43-66(69)56-24-6-2-7-25-56/h2-53,85H,54H2,1H3/q+3/b79-50-,80-52+
InChIKeyMMXBPJTZVZKDOJ-BDCLUGCHSA-N
XLogP19.17
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.49
LogP ≤ 519.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 170124427 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 170124427?
The IUPAC name of CID 170124427 (CID 170124427) is not available.
What is the SMILES notation for CID 170124427?
The canonical SMILES for CID 170124427 is Cc1cc2[n+](cc1-c1ccccc1)C1=CC3C45/C=C6\c7ccccc7-c7cc4c(cc7-c4ccccc4)-c4cccc[n+]4C35C3=CC1(/C1=C/C45CC64[n+]4ccccc4-c4cc(-c6ccccc6)c(cc45)-c4ccccc41)c1cc(c(-c4ccccc4)cc1-2)-c1ccccc13.
What is the InChIKey of CID 170124427?
The InChIKey is MMXBPJTZVZKDOJ-BDCLUGCHSA-N. The full InChI is InChI=1S/C91H58N3/c1-55-42-84-73-44-67(57-26-8-3-9-27-57)70-47-77(73)88-51-81(65-37-19-16-34-62(65)70)91-85(49-86(88)92(84)53-75(55)59-30-12-5-13-31-59)89(91)52-80(64-36-18-15-33-61(64)71-48-78(89)74(83-39-21-23-41-94(83)91)45-68(71)58-28-10-4-11-29-58)90-54-87(90)50-79(88)63-35-17-14-32-60(63)69-46-76(87)72(82-38-20-22-40-93(82)90)43-66(69)56-24-6-2-7-25-56/h2-53,85H,54H2,1H3/q+3/b79-50-,80-52+.
What are the key properties of CID 170124427?
CID 170124427 has a molecular weight of 1193.49 g/mol, XLogP of 19.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170124427 is sourced from PubChem (CID 170124427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).