(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene

C34H34N2P2 — CID 135031956

IUPAC(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene
SMILESC1=N/[C@H]2CCCC[C@@H]2/N=C/c2ccccc2[P@](c2ccccc2)CC[P@](c2ccccc2)c2ccccc2/1
InChIInChI=1S/C34H34N2P2/c1-3-15-29(16-4-1)37-23-24-38(30-17-5-2-6-18-30)34-22-12-8-14-28(34)26-36-32-20-10-9-19-31(32)35-25-27-13-7-11-21-33(27)37/h1-8,11-18,21-22,25-26,31-32H,9-10,19-20,23-24H2/b35-25+,36-26+/t31-,32-,37-,38+/m0/s1
InChIKeyNNEXQADTNMLXLD-FBZSAYLVSA-N
MW532.61 g/mol
LogP6.41
Rot. Bonds2

About (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene

(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene (PubChem CID 135031956) has the molecular formula C34H34N2P2 and a molecular weight of 532.61 g/mol. Its IUPAC name is (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene.

Molecular Properties

Compound Name(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene
PubChem CID135031956
Molecular FormulaC34H34N2P2
Molecular Weight532.61 g/mol
Exact Mass532.22
IUPAC Name(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene
SMILESC1=N/[C@H]2CCCC[C@@H]2/N=C/c2ccccc2[P@](c2ccccc2)CC[P@](c2ccccc2)c2ccccc2/1
InChIInChI=1S/C34H34N2P2/c1-3-15-29(16-4-1)37-23-24-38(30-17-5-2-6-18-30)34-22-12-8-14-28(34)26-36-32-20-10-9-19-31(32)35-25-27-13-7-11-21-33(27)37/h1-8,11-18,21-22,25-26,31-32H,9-10,19-20,23-24H2/b35-25+,36-26+/t31-,32-,37-,38+/m0/s1
InChIKeyNNEXQADTNMLXLD-FBZSAYLVSA-N
XLogP6.41
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene?
The IUPAC name of (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene (CID 135031956) is (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene.
What is the SMILES notation for (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene?
The canonical SMILES for (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene is C1=N/[C@H]2CCCC[C@@H]2/N=C/c2ccccc2[P@](c2ccccc2)CC[P@](c2ccccc2)c2ccccc2/1.
What is the InChIKey of (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene?
The InChIKey is NNEXQADTNMLXLD-FBZSAYLVSA-N. The full InChI is InChI=1S/C34H34N2P2/c1-3-15-29(16-4-1)37-23-24-38(30-17-5-2-6-18-30)34-22-12-8-14-28(34)26-36-32-20-10-9-19-31(32)35-25-27-13-7-11-21-33(27)37/h1-8,11-18,21-22,25-26,31-32H,9-10,19-20,23-24H2/b35-25+,36-26+/t31-,32-,37-,38+/m0/s1.
What are the key properties of (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene?
(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene has a molecular weight of 532.61 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),2,10,12,14,16,22,24-octaene is sourced from PubChem (CID 135031956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).