N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate

C42H38NS2Si- — CID 132991223

IUPACN-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#Cc2ccc(NC(=S)[S-])cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C42H39NS2Si/c1-27(2)46(28(3)4,29(5)6)22-21-37-40-25-33-13-9-7-11-31(33)23-38(40)36(20-17-30-15-18-35(19-16-30)43-42(44)45)39-24-32-12-8-10-14-34(32)26-41(37)39/h7-16,18-19,23-29H,1-6H3,(H2,43,44,45)/p-1
InChIKeyNXLPRFPRZXCSNK-UHFFFAOYSA-M
MW648.99 g/mol
LogP11.51
Rot. Bonds4

About N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate

N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate (PubChem CID 132991223) has the molecular formula C42H38NS2Si- and a molecular weight of 648.99 g/mol. Its IUPAC name is N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate.

Molecular Properties

Compound NameN-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate
PubChem CID132991223
Molecular FormulaC42H38NS2Si-
Molecular Weight648.99 g/mol
Exact Mass648.22
IUPAC NameN-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#Cc2ccc(NC(=S)[S-])cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C42H39NS2Si/c1-27(2)46(28(3)4,29(5)6)22-21-37-40-25-33-13-9-7-11-31(33)23-38(40)36(20-17-30-15-18-35(19-16-30)43-42(44)45)39-24-32-12-8-10-14-34(32)26-41(37)39/h7-16,18-19,23-29H,1-6H3,(H2,43,44,45)/p-1
InChIKeyNXLPRFPRZXCSNK-UHFFFAOYSA-M
XLogP11.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.99
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate 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-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
tri(propan-2-yl)-[2-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
CID 132506304
trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
CID 87137313
but-3-en-2-yl-[2-[13-[2-[but-3-en-2-yl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 58202764
3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol
CID 23583296
2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
CID 91570455
tri(propan-2-yl)-[2-[22-[2-tri(propan-2-yl)silylethynyl]-7-octacyclo[21.7.1.18,12.02,21.04,19.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaenyl]ethynyl]silane
CID 102345338
tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane
CID 171612357
but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 90737082
2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102336484

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate?
The IUPAC name of N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate (CID 132991223) is N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate.
What is the SMILES notation for N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate?
The canonical SMILES for N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#Cc2ccc(NC(=S)[S-])cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate?
The InChIKey is NXLPRFPRZXCSNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H39NS2Si/c1-27(2)46(28(3)4,29(5)6)22-21-37-40-25-33-13-9-7-11-31(33)23-38(40)36(20-17-30-15-18-35(19-16-30)43-42(44)45)39-24-32-12-8-10-14-34(32)26-41(37)39/h7-16,18-19,23-29H,1-6H3,(H2,43,44,45)/p-1.
What are the key properties of N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate?
N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate has a molecular weight of 648.99 g/mol, XLogP of 11.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate is sourced from PubChem (CID 132991223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).