(2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane

C45H70P2 — CID 101189276

IUPAC(2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(PC#CCCCCCC#CPc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C45H70P2/c1-40(2,3)32-28-34(42(7,8)9)38(35(29-32)43(10,11)12)46-26-24-22-20-19-21-23-25-27-47-39-36(44(13,14)15)30-33(41(4,5)6)31-37(39)45(16,17)18/h28-31,46-47H,19-23H2,1-18H3
InChIKeyOWARHFPZKFJIAE-UHFFFAOYSA-N
MW673.00 g/mol
LogP12.65
Rot. Bonds6

About (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane

(2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane (PubChem CID 101189276) has the molecular formula C45H70P2 and a molecular weight of 673.00 g/mol. Its IUPAC name is (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane.

Molecular Properties

Compound Name(2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane
PubChem CID101189276
Molecular FormulaC45H70P2
Molecular Weight673.00 g/mol
Exact Mass672.50
IUPAC Name(2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(PC#CCCCCCC#CPc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C45H70P2/c1-40(2,3)32-28-34(42(7,8)9)38(35(29-32)43(10,11)12)46-26-24-22-20-19-21-23-25-27-47-39-36(44(13,14)15)30-33(41(4,5)6)31-37(39)45(16,17)18/h28-31,46-47H,19-23H2,1-18H3
InChIKeyOWARHFPZKFJIAE-UHFFFAOYSA-N
XLogP12.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane
CID 16713273
(2,4,6-tritert-butylphenyl)phosphinite
CID 101376141
propyl-(2,4,6-tritert-butylphenyl)phosphane
CID 16697508
2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene
CID 101246541
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
1,2,3,5-tetratert-butylbenzene
CID 18679123
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene
CID 163882850
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline
CID 16709454
(2,4,6-tritert-butylphenyl)-[1-(2,4,6-tritert-butylphenyl)phosphanylethylidene]phosphane
CID 16689735

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane?
The IUPAC name of (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane (CID 101189276) is (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane.
What is the SMILES notation for (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane?
The canonical SMILES for (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane is CC(C)(C)c1cc(C(C)(C)C)c(PC#CCCCCCC#CPc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane?
The InChIKey is OWARHFPZKFJIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70P2/c1-40(2,3)32-28-34(42(7,8)9)38(35(29-32)43(10,11)12)46-26-24-22-20-19-21-23-25-27-47-39-36(44(13,14)15)30-33(41(4,5)6)31-37(39)45(16,17)18/h28-31,46-47H,19-23H2,1-18H3.
What are the key properties of (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane?
(2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane has a molecular weight of 673.00 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tritert-butylphenyl)-[9-(2,4,6-tritert-butylphenyl)phosphanylnona-1,8-diynyl]phosphane is sourced from PubChem (CID 101189276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).