4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide

C47H37N3P2 — CID 89405013

IUPAC4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide
SMILES[H]/N=C(\N)N1Cc2ccc3c(c(P(c4ccccc4)c4ccccc4)ccc3c2)-c2c(P(c3ccccc3)c3ccccc3)ccc3cc(ccc23)C1
InChIInChI=1S/C47H37N3P2/c48-47(49)50-31-33-21-25-41-35(29-33)23-27-43(51(37-13-5-1-6-14-37)38-15-7-2-8-16-38)45(41)46-42-26-22-34(32-50)30-36(42)24-28-44(46)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-30H,31-32H2,(H3,48,49)
InChIKeyJRLGKFCIJIHFHL-UHFFFAOYSA-N
MW705.78 g/mol
LogP8.39
Rot. Bonds6

About 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide

4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide (PubChem CID 89405013) has the molecular formula C47H37N3P2 and a molecular weight of 705.78 g/mol. Its IUPAC name is 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide.

Molecular Properties

Compound Name4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide
PubChem CID89405013
Molecular FormulaC47H37N3P2
Molecular Weight705.78 g/mol
Exact Mass705.25
IUPAC Name4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide
SMILES[H]/N=C(\N)N1Cc2ccc3c(c(P(c4ccccc4)c4ccccc4)ccc3c2)-c2c(P(c3ccccc3)c3ccccc3)ccc3cc(ccc23)C1
InChIInChI=1S/C47H37N3P2/c48-47(49)50-31-33-21-25-41-35(29-33)23-27-43(51(37-13-5-1-6-14-37)38-15-7-2-8-16-38)45(41)46-42-26-22-34(32-50)30-36(42)24-28-44(46)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-30H,31-32H2,(H3,48,49)
InChIKeyJRLGKFCIJIHFHL-UHFFFAOYSA-N
XLogP8.39
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.78
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide?
The IUPAC name of 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide (CID 89405013) is 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide.
What is the SMILES notation for 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide?
The canonical SMILES for 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide is [H]/N=C(\N)N1Cc2ccc3c(c(P(c4ccccc4)c4ccccc4)ccc3c2)-c2c(P(c3ccccc3)c3ccccc3)ccc3cc(ccc23)C1.
What is the InChIKey of 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide?
The InChIKey is JRLGKFCIJIHFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N3P2/c48-47(49)50-31-33-21-25-41-35(29-33)23-27-43(51(37-13-5-1-6-14-37)38-15-7-2-8-16-38)45(41)46-42-26-22-34(32-50)30-36(42)24-28-44(46)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-30H,31-32H2,(H3,48,49).
What are the key properties of 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide?
4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide has a molecular weight of 705.78 g/mol, XLogP of 8.39, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(diphenylphosphanyl)-16-azapentacyclo[16.3.1.110,14.05,21.06,11]tricosa-1(21),2,4,6,8,10,12,14(23),18(22),19-decaene-16-carboximidamide is sourced from PubChem (CID 89405013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).