CID 16655301

C36H37B2NO3P2 — CID 16655301

IUPAC—
SMILESCOc1ccccc1[P@@](O[C@@H](c1ccccc1)[C@@H](C)N(C)[P@@](c1ccccc1)c1ccccc1OC)c1ccccc1.[B].[B]
InChIInChI=1S/C36H37NO3P2.2B/c1-28(37(2)41(30-20-10-6-11-21-30)34-26-16-14-24-32(34)38-3)36(29-18-8-5-9-19-29)40-42(31-22-12-7-13-23-31)35-27-17-15-25-33(35)39-4;;/h5-28,36H,1-4H3;;/t28-,36-,41+,42+;;/m1../s1
InChIKeyJBAFOHFHGVRNFZ-QQYDSMCTSA-N
MW615.27 g/mol
LogP6.42
Rot. Bonds12

About CID 16655301

CID 16655301 (PubChem CID 16655301) has the molecular formula C36H37B2NO3P2 and a molecular weight of 615.27 g/mol.

Molecular Properties

Compound NameCID 16655301
PubChem CID16655301
Molecular FormulaC36H37B2NO3P2
Molecular Weight615.27 g/mol
Exact Mass615.24
IUPAC Name—
SMILESCOc1ccccc1[P@@](O[C@@H](c1ccccc1)[C@@H](C)N(C)[P@@](c1ccccc1)c1ccccc1OC)c1ccccc1.[B].[B]
InChIInChI=1S/C36H37NO3P2.2B/c1-28(37(2)41(30-20-10-6-11-21-30)34-26-16-14-24-32(34)38-3)36(29-18-8-5-9-19-29)40-42(31-22-12-7-13-23-31)35-27-17-15-25-33(35)39-4;;/h5-28,36H,1-4H3;;/t28-,36-,41+,42+;;/m1../s1
InChIKeyJBAFOHFHGVRNFZ-QQYDSMCTSA-N
XLogP6.42
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.27
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine
CID 101003824
(2-methoxyphenyl)-phenoxy-phenylphosphane
CID 78037549
(2-methoxyphenyl)-phenoxy-phenylphosphane
CID 71212347
(3,3-diphenyl-1-phosphanylpropyl)-(2-methoxyphenyl)-phenylphosphane
CID 88654303
N-[dimethylamino-(2-methoxyphenyl)phosphanyl]-N-methylmethanamine
CID 11356569
(1R)-N-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-1-phenylethanamine
CID 102405942
CID 23650451
CID 23650451
[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;sulfane
CID 134828499
(1R,2S)-2-[[(2-methoxyphenyl)-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol
CID 138732462
(1S)-N,N-bis(diphenylphosphanyl)-1-phenylethanamine
CID 11225572
N-(1-methoxy-1-phenylpropan-2-yl)-N-methylformamide
CID 145356517
methoxy-(2-methylphenyl)-phenylphosphane
CID 151818468

Frequently Asked Questions

What is the IUPAC name of CID 16655301?
The IUPAC name of CID 16655301 (CID 16655301) is not available.
What is the SMILES notation for CID 16655301?
The canonical SMILES for CID 16655301 is COc1ccccc1[P@@](O[C@@H](c1ccccc1)[C@@H](C)N(C)[P@@](c1ccccc1)c1ccccc1OC)c1ccccc1.[B].[B].
What is the InChIKey of CID 16655301?
The InChIKey is JBAFOHFHGVRNFZ-QQYDSMCTSA-N. The full InChI is InChI=1S/C36H37NO3P2.2B/c1-28(37(2)41(30-20-10-6-11-21-30)34-26-16-14-24-32(34)38-3)36(29-18-8-5-9-19-29)40-42(31-22-12-7-13-23-31)35-27-17-15-25-33(35)39-4;;/h5-28,36H,1-4H3;;/t28-,36-,41+,42+;;/m1../s1.
What are the key properties of CID 16655301?
CID 16655301 has a molecular weight of 615.27 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16655301 is sourced from PubChem (CID 16655301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).