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

C38H31N3O4 — CID 134405281

IUPAC13-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
SMILESCCCCN1Cc2c(-c3ccc([N+](=O)[O-])cc3)cc3ccccc3c2-c2c(c(-c3ccc([N+](=O)[O-])cc3)cc3ccccc23)C1
InChIInChI=1S/C38H31N3O4/c1-2-3-20-39-23-35-33(25-12-16-29(17-13-25)40(42)43)21-27-8-4-6-10-31(27)37(35)38-32-11-7-5-9-28(32)22-34(36(38)24-39)26-14-18-30(19-15-26)41(44)45/h4-19,21-22H,2-3,20,23-24H2,1H3
InChIKeyUZWJWWQTYFLLKE-UHFFFAOYSA-N
MW593.68 g/mol
LogP9.93
Rot. Bonds7

About 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

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 (PubChem CID 134405281) has the molecular formula C38H31N3O4 and a molecular weight of 593.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID134405281
Molecular FormulaC38H31N3O4
Molecular Weight593.68 g/mol
Exact Mass593.23
IUPAC Name13-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
SMILESCCCCN1Cc2c(-c3ccc([N+](=O)[O-])cc3)cc3ccccc3c2-c2c(c(-c3ccc([N+](=O)[O-])cc3)cc3ccccc23)C1
InChIInChI=1S/C38H31N3O4/c1-2-3-20-39-23-35-33(25-12-16-29(17-13-25)40(42)43)21-27-8-4-6-10-31(27)37(35)38-32-11-7-5-9-28(32)22-34(36(38)24-39)26-14-18-30(19-15-26)41(44)45/h4-19,21-22H,2-3,20,23-24H2,1H3
InChIKeyUZWJWWQTYFLLKE-UHFFFAOYSA-N
XLogP9.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-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
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13,13-dibutyl-10,16-bis(4-phenylphenyl)-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 bromide
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13,13-dibutyl-10,16-diphenyl-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 bromide
CID 159201858
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4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1Cc2c(-c3ccc([N+](=O)[O-])cc3)cc3ccccc3c2-c2c(c(-c3ccc([N+](=O)[O-])cc3)cc3ccccc23)C1.
What is the InChIKey of 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?
The InChIKey is UZWJWWQTYFLLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O4/c1-2-3-20-39-23-35-33(25-12-16-29(17-13-25)40(42)43)21-27-8-4-6-10-31(27)37(35)38-32-11-7-5-9-28(32)22-34(36(38)24-39)26-14-18-30(19-15-26)41(44)45/h4-19,21-22H,2-3,20,23-24H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 593.68 g/mol, XLogP of 9.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134405281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).