CID 88940534

C40H32N3O4+ — CID 88940534

IUPAC—
SMILESO=[N+]([O-])c1cccc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5cccc([N+](=O)[O-])c5)cc5ccccc5c4-3)CC3(CCC3)C2)c1
InChIInChI=1S/C40H32N3O4/c44-41(45)30-12-5-10-26(18-30)34-20-28-8-1-3-14-32(28)38-36(34)22-43(24-40(25-43)16-7-17-40)23-37-35(27-11-6-13-31(19-27)42(46)47)21-29-9-2-4-15-33(29)39(37)38/h1-6,8-15,18-21H,7,16-17,22-25H2/q+1
InChIKeyHDDIZRLXCCJWJH-UHFFFAOYSA-N
MW618.71 g/mol
LogP9.82
Rot. Bonds4

About CID 88940534

CID 88940534 (PubChem CID 88940534) has the molecular formula C40H32N3O4+ and a molecular weight of 618.71 g/mol.

Molecular Properties

Compound NameCID 88940534
PubChem CID88940534
Molecular FormulaC40H32N3O4+
Molecular Weight618.71 g/mol
Exact Mass618.24
IUPAC Name—
SMILESO=[N+]([O-])c1cccc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5cccc([N+](=O)[O-])c5)cc5ccccc5c4-3)CC3(CCC3)C2)c1
InChIInChI=1S/C40H32N3O4/c44-41(45)30-12-5-10-26(18-30)34-20-28-8-1-3-14-32(28)38-36(34)22-43(24-40(25-43)16-7-17-40)23-37-35(27-11-6-13-31(19-27)42(46)47)21-29-9-2-4-15-33(29)39(37)38/h1-6,8-15,18-21H,7,16-17,22-25H2/q+1
InChIKeyHDDIZRLXCCJWJH-UHFFFAOYSA-N
XLogP9.82
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 88940634
CID 88940634
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9-(6-nitronaphthalen-2-yl)anthracene
CID 174679539
1-(3-nitrophenyl)-3-phenylbenzene
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1-(3-nitrophenyl)-9H-fluorene
CID 150413743
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 101243212
3-naphthalen-1-yl-5-(3-nitrophenyl)phenol
CID 10640969
13-butyl-10,16-bis(4-nitrophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134405281
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522

Frequently Asked Questions

What is the IUPAC name of CID 88940534?
The IUPAC name of CID 88940534 (CID 88940534) is not available.
What is the SMILES notation for CID 88940534?
The canonical SMILES for CID 88940534 is O=[N+]([O-])c1cccc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5cccc([N+](=O)[O-])c5)cc5ccccc5c4-3)CC3(CCC3)C2)c1.
What is the InChIKey of CID 88940534?
The InChIKey is HDDIZRLXCCJWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N3O4/c44-41(45)30-12-5-10-26(18-30)34-20-28-8-1-3-14-32(28)38-36(34)22-43(24-40(25-43)16-7-17-40)23-37-35(27-11-6-13-31(19-27)42(46)47)21-29-9-2-4-15-33(29)39(37)38/h1-6,8-15,18-21H,7,16-17,22-25H2/q+1.
What are the key properties of CID 88940534?
CID 88940534 has a molecular weight of 618.71 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88940534 is sourced from PubChem (CID 88940534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).