17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene

C41H33N2O2P — CID 172504670

IUPAC17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(Oc2ccc3c4cccc5c4n(c3c2)-c2ncccc2C2CCCCC52)c1
InChIInChI=1S/C41H33N2O2P/c44-46(30-13-3-1-4-14-30,31-15-5-2-6-16-31)32-17-9-12-28(26-32)45-29-23-24-35-37-21-10-20-36-33-18-7-8-19-34(33)38-22-11-25-42-41(38)43(40(36)37)39(35)27-29/h1-6,9-17,20-27,33-34H,7-8,18-19H2
InChIKeyHQAYCNGERHVCNS-UHFFFAOYSA-N
MW616.70 g/mol
LogP9.37
Rot. Bonds5

About 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene

17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene (PubChem CID 172504670) has the molecular formula C41H33N2O2P and a molecular weight of 616.70 g/mol. Its IUPAC name is 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene.

Molecular Properties

Compound Name17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene
PubChem CID172504670
Molecular FormulaC41H33N2O2P
Molecular Weight616.70 g/mol
Exact Mass616.23
IUPAC Name17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(Oc2ccc3c4cccc5c4n(c3c2)-c2ncccc2C2CCCCC52)c1
InChIInChI=1S/C41H33N2O2P/c44-46(30-13-3-1-4-14-30,31-15-5-2-6-16-31)32-17-9-12-28(26-32)45-29-23-24-35-37-21-10-20-36-33-18-7-8-19-34(33)38-22-11-25-42-41(38)43(40(36)37)39(35)27-29/h1-6,9-17,20-27,33-34H,7-8,18-19H2
InChIKeyHQAYCNGERHVCNS-UHFFFAOYSA-N
XLogP9.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene?
The IUPAC name of 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene (CID 172504670) is 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene.
What is the SMILES notation for 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene?
The canonical SMILES for 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene is O=P(c1ccccc1)(c1ccccc1)c1cccc(Oc2ccc3c4cccc5c4n(c3c2)-c2ncccc2C2CCCCC52)c1.
What is the InChIKey of 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene?
The InChIKey is HQAYCNGERHVCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N2O2P/c44-46(30-13-3-1-4-14-30,31-15-5-2-6-16-31)32-17-9-12-28(26-32)45-29-23-24-35-37-21-10-20-36-33-18-7-8-19-34(33)38-22-11-25-42-41(38)43(40(36)37)39(35)27-29/h1-6,9-17,20-27,33-34H,7-8,18-19H2.
What are the key properties of 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene?
17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene has a molecular weight of 616.70 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene is sourced from PubChem (CID 172504670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).