CID 159188888

C44H28AlN4- — CID 159188888

IUPAC—
SMILESC1=C/C2=C(\c3ccccc3)c3ccc4n3[Al-]n3/c(cc/c3=C(\c3ccccc3)C3=N/C(=C\4c4ccccc4)C=C3)=C(/c3ccccc3)C1=N2
InChIInChI=1S/C44H28N4.Al/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;/h1-28H;/q-2;+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyKXHUSVASJIOFMK-DAJBKUBHSA-N
MW639.72 g/mol
LogP7.19
Rot. Bonds4

About CID 159188888

CID 159188888 (PubChem CID 159188888) has the molecular formula C44H28AlN4- and a molecular weight of 639.72 g/mol.

Molecular Properties

Compound NameCID 159188888
PubChem CID159188888
Molecular FormulaC44H28AlN4-
Molecular Weight639.72 g/mol
Exact Mass639.21
IUPAC Name—
SMILESC1=C/C2=C(\c3ccccc3)c3ccc4n3[Al-]n3/c(cc/c3=C(\c3ccccc3)C3=N/C(=C\4c4ccccc4)C=C3)=C(/c3ccccc3)C1=N2
InChIInChI=1S/C44H28N4.Al/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;/h1-28H;/q-2;+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyKXHUSVASJIOFMK-DAJBKUBHSA-N
XLogP7.19
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-indahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 16690520
5,10,16,18-tetraphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
CID 102229139
22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-gallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 16690519
16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
CID 50993335
5,10,15,21,22,24-hexakis-phenyl-20,23,25,26-tetrazahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18-undecaene
CID 132502296
16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
CID 132581748
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
trimethyl-[(11,16,23-triphenyl-1-trimethylsilyloxy-2,21,22,24-tetraza-1λ5-phosphaheptacyclo[10.9.1.13,20.17,10.02,6.015,22.017,21]tetracosa-3(23),4,6,8,10(24),11,13,15,17,19-decaen-1-yl)oxy]silane
CID 132567248
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
4,9,14,19-tetraphenyl-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1,3(22),4,6,8,10(23),11,13,15,17,19-undecaene
CID 135475814

Frequently Asked Questions

What is the IUPAC name of CID 159188888?
The IUPAC name of CID 159188888 (CID 159188888) is not available.
What is the SMILES notation for CID 159188888?
The canonical SMILES for CID 159188888 is C1=C/C2=C(\c3ccccc3)c3ccc4n3[Al-]n3/c(cc/c3=C(\c3ccccc3)C3=N/C(=C\4c4ccccc4)C=C3)=C(/c3ccccc3)C1=N2.
What is the InChIKey of CID 159188888?
The InChIKey is KXHUSVASJIOFMK-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H28N4.Al/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;/h1-28H;/q-2;+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of CID 159188888?
CID 159188888 has a molecular weight of 639.72 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159188888 is sourced from PubChem (CID 159188888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).