CID 169095894

C44H29N4Sn — CID 169095894

IUPAC—
SMILES[Sn]c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1
InChIInChI=1S/C44H29N4.Sn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-27,45,48H;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyBSKMLBAUUDIHIU-DAJBKUBHSA-N
MW732.46 g/mol
LogP10.12
Rot. Bonds4

About CID 169095894

CID 169095894 (PubChem CID 169095894) has the molecular formula C44H29N4Sn and a molecular weight of 732.46 g/mol.

Molecular Properties

Compound NameCID 169095894
PubChem CID169095894
Molecular FormulaC44H29N4Sn
Molecular Weight732.46 g/mol
Exact Mass733.14
IUPAC Name—
SMILES[Sn]c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1
InChIInChI=1S/C44H29N4.Sn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-27,45,48H;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyBSKMLBAUUDIHIU-DAJBKUBHSA-N
XLogP10.12
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.46
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
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5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-21,23-dihydroporphyrin
CID 146020180
2-(4-bromophenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 154013194
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one
CID 136677028
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278

Frequently Asked Questions

What is the IUPAC name of CID 169095894?
The IUPAC name of CID 169095894 (CID 169095894) is not available.
What is the SMILES notation for CID 169095894?
The canonical SMILES for CID 169095894 is [Sn]c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1.
What is the InChIKey of CID 169095894?
The InChIKey is BSKMLBAUUDIHIU-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H29N4.Sn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-27,45,48H;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of CID 169095894?
CID 169095894 has a molecular weight of 732.46 g/mol, XLogP of 10.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169095894 is sourced from PubChem (CID 169095894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).