[2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane

C60H72P2S2 — CID 102254650

IUPAC[2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=c2\c(-c3ccc(-c4ccccc4)s3)c(-c3ccc(-c4ccccc4)s3)\c2=P/c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C60H72P2S2/c1-55(2,3)39-33-41(57(7,8)9)51(42(34-39)58(10,11)12)61-53-49(47-31-29-45(63-47)37-25-21-19-22-26-37)50(48-32-30-46(64-48)38-27-23-20-24-28-38)54(53)62-52-43(59(13,14)15)35-40(56(4,5)6)36-44(52)60(16,17)18/h19-36H,1-18H3
InChIKeyBEKZBIWDFPOQKE-UHFFFAOYSA-N
MW919.32 g/mol
LogP18.75
Rot. Bonds6

About [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane

[2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 102254650) has the molecular formula C60H72P2S2 and a molecular weight of 919.32 g/mol. Its IUPAC name is [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name[2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID102254650
Molecular FormulaC60H72P2S2
Molecular Weight919.32 g/mol
Exact Mass918.46
IUPAC Name[2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=c2\c(-c3ccc(-c4ccccc4)s3)c(-c3ccc(-c4ccccc4)s3)\c2=P/c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C60H72P2S2/c1-55(2,3)39-33-41(57(7,8)9)51(42(34-39)58(10,11)12)61-53-49(47-31-29-45(63-47)37-25-21-19-22-26-37)50(48-32-30-46(64-48)38-27-23-20-24-28-38)54(53)62-52-43(59(13,14)15)35-40(56(4,5)6)36-44(52)60(16,17)18/h19-36H,1-18H3
InChIKeyBEKZBIWDFPOQKE-UHFFFAOYSA-N
XLogP18.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.32
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane (CID 102254650) is [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane.
What is the SMILES notation for [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane is CC(C)(C)c1cc(C(C)(C)C)c(/P=c2\c(-c3ccc(-c4ccccc4)s3)c(-c3ccc(-c4ccccc4)s3)\c2=P/c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is BEKZBIWDFPOQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72P2S2/c1-55(2,3)39-33-41(57(7,8)9)51(42(34-39)58(10,11)12)61-53-49(47-31-29-45(63-47)37-25-21-19-22-26-37)50(48-32-30-46(64-48)38-27-23-20-24-28-38)54(53)62-52-43(59(13,14)15)35-40(56(4,5)6)36-44(52)60(16,17)18/h19-36H,1-18H3.
What are the key properties of [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
[2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 919.32 g/mol, XLogP of 18.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 102254650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).