CID 163636067

C31H19AlN2 — CID 163636067

IUPAC—
SMILESCn1c2c3ccccc3ccc2c2ccc3c(c4cc5cc6ccccc6cc5cc4n3[Al])c21
InChIInChI=1S/C31H19N2.Al/c1-33-30-23-9-5-4-6-18(23)10-11-24(30)25-12-13-27-29(31(25)33)26-16-21-14-19-7-2-3-8-20(19)15-22(21)17-28(26)32-27;/h2-17H,1H3;/q-1;+1
InChIKeyUHTULTHRXYDZHN-UHFFFAOYSA-N
MW446.49 g/mol
LogP7.83
Rot. Bonds

About CID 163636067

CID 163636067 (PubChem CID 163636067) has the molecular formula C31H19AlN2 and a molecular weight of 446.49 g/mol.

Molecular Properties

Compound NameCID 163636067
PubChem CID163636067
Molecular FormulaC31H19AlN2
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name—
SMILESCn1c2c3ccccc3ccc2c2ccc3c(c4cc5cc6ccccc6cc5cc4n3[Al])c21
InChIInChI=1S/C31H19N2.Al/c1-33-30-23-9-5-4-6-18(23)10-11-24(30)25-12-13-27-29(31(25)33)26-16-21-14-19-7-2-3-8-20(19)15-22(21)17-28(26)32-27;/h2-17H,1H3;/q-1;+1
InChIKeyUHTULTHRXYDZHN-UHFFFAOYSA-N
XLogP7.83
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 163941170
CID 163941170
12-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11-methylbenzo[a]carbazole;5-methylbenzo[b]carbazole;9-methylcarbazole
CID 163692832
16-methyl-16-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene
CID 126749251
7-methyl-10-(11-methylbenzo[a]carbazol-3-yl)benzo[c]carbazole
CID 134240713
11-methyl-8-(4-phenylphenyl)benzo[a]carbazole;yttrium
CID 58410518
7-tert-butyl-11-methylbenzo[a]carbazole;8-tert-butyl-11-methylbenzo[a]carbazole;9-tert-butyl-11-methylbenzo[a]carbazole;10-tert-butyl-11-methylbenzo[a]carbazole;1-tert-butyl-5-methylbenzo[b]carbazole;2-tert-butyl-5-methylbenzo[b]carbazole;3-tert-butyl-5-methylbenzo[b]carbazole;4-tert-butyl-5-methylbenzo[b]carbazole
CID 163612892
25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 130325653
12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione
CID 58568504
9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11,13,15,17,19,21,23-dodecaene
CID 158780062
11-methyl-8-pyren-1-ylbenzo[a]carbazole
CID 58410605
12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile
CID 118860561
12-methyl-9-(2-phenylethynyl)naphtho[2,3-a]carbazole
CID 90260143

Frequently Asked Questions

What is the IUPAC name of CID 163636067?
The IUPAC name of CID 163636067 (CID 163636067) is not available.
What is the SMILES notation for CID 163636067?
The canonical SMILES for CID 163636067 is Cn1c2c3ccccc3ccc2c2ccc3c(c4cc5cc6ccccc6cc5cc4n3[Al])c21.
What is the InChIKey of CID 163636067?
The InChIKey is UHTULTHRXYDZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2.Al/c1-33-30-23-9-5-4-6-18(23)10-11-24(30)25-12-13-27-29(31(25)33)26-16-21-14-19-7-2-3-8-20(19)15-22(21)17-28(26)32-27;/h2-17H,1H3;/q-1;+1.
What are the key properties of CID 163636067?
CID 163636067 has a molecular weight of 446.49 g/mol, XLogP of 7.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163636067 is sourced from PubChem (CID 163636067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).