CID 161278223

C82H92B15N23 — CID 161278223

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[B][B][B]c1nc2cccnc2n2c1nc1ccccc12.[B][B][B]c1nc2ccnnc2n2c1nc1ccccc12.[B][B][B]c1nc2cnccc2n2c1nc1ccccc12.[B][B][B]c1nc2cncnc2n2c1nc1ccccc12.[B][B][B]c1nc2nccnc2n2c1nc1ccccc12
InChIInChI=1S/2C13H7B3N4.3C12H6B3N5.10C2H6/c14-16-15-11-13-19-8-4-1-2-6-10(8)20(13)12-9(18-11)5-3-7-17-12;14-16-15-12-13-19-8-3-1-2-4-10(8)20(13)11-5-6-17-7-9(11)18-12;13-15-14-10-12-19-7-3-1-2-4-9(7)20(12)11-8(18-10)5-16-6-17-11;13-15-14-10-12-18-7-3-1-2-4-9(7)20(12)11-8(17-10)5-6-16-19-11;13-15-14-9-11-18-7-3-1-2-4-8(7)20(11)12-10(19-9)16-5-6-17-12;10*1-2/h2*1-7H;3*1-6H;10*1-2H3
InChIKeyYOWZJCSMOHJMRT-UHFFFAOYSA-N
MW1561.98 g/mol
LogP10.76
Rot. Bonds10

About CID 161278223

CID 161278223 (PubChem CID 161278223) has the molecular formula C82H92B15N23 and a molecular weight of 1561.98 g/mol.

Molecular Properties

Compound NameCID 161278223
PubChem CID161278223
Molecular FormulaC82H92B15N23
Molecular Weight1561.98 g/mol
Exact Mass1563.93
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[B][B][B]c1nc2cccnc2n2c1nc1ccccc12.[B][B][B]c1nc2ccnnc2n2c1nc1ccccc12.[B][B][B]c1nc2cnccc2n2c1nc1ccccc12.[B][B][B]c1nc2cncnc2n2c1nc1ccccc12.[B][B][B]c1nc2nccnc2n2c1nc1ccccc12
InChIInChI=1S/2C13H7B3N4.3C12H6B3N5.10C2H6/c14-16-15-11-13-19-8-4-1-2-6-10(8)20(13)12-9(18-11)5-3-7-17-12;14-16-15-12-13-19-8-3-1-2-4-10(8)20(13)11-5-6-17-7-9(11)18-12;13-15-14-10-12-19-7-3-1-2-4-9(7)20(12)11-8(18-10)5-16-6-17-11;13-15-14-10-12-18-7-3-1-2-4-9(7)20(12)11-8(17-10)5-6-16-19-11;13-15-14-9-11-18-7-3-1-2-4-8(7)20(11)12-10(19-9)16-5-6-17-12;10*1-2/h2*1-7H;3*1-6H;10*1-2H3
InChIKeyYOWZJCSMOHJMRT-UHFFFAOYSA-N
XLogP10.76
TPSA254.07 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.98
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze CID 161278223 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

6,8,9-trimethylimidazo[2,1-h]pteridine;3,4,7-trimethyl-2,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;3,4,7-trimethyl-2,5,8,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3,4,7-trimethyl-2,5,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3,4,7-trimethyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;pentakis(yttrium)
CID 159365501
CID 157113916
CID 157113916
CID 157180106
CID 157180106
ethane;propane;3,5,8,10-tetrazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;3,5,10-triazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one;3,6,10-triazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one;3,7,10-triazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one;3,8,10-triazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 160833166
8,9-dimethyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene
CID 122523474
cinnoline;ethane;isoquinoline;naphthalene;1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
CID 158115391
3,10,13,20,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17(22),18,20,24,26,28-tetradecaene
CID 138474717
cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
CID 158080804
25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene
CID 162205023
3,10,12,15,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene
CID 138474687
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine
CID 157358521

Frequently Asked Questions

What is the IUPAC name of CID 161278223?
The IUPAC name of CID 161278223 (CID 161278223) is not available.
What is the SMILES notation for CID 161278223?
The canonical SMILES for CID 161278223 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[B][B][B]c1nc2cccnc2n2c1nc1ccccc12.[B][B][B]c1nc2ccnnc2n2c1nc1ccccc12.[B][B][B]c1nc2cnccc2n2c1nc1ccccc12.[B][B][B]c1nc2cncnc2n2c1nc1ccccc12.[B][B][B]c1nc2nccnc2n2c1nc1ccccc12.
What is the InChIKey of CID 161278223?
The InChIKey is YOWZJCSMOHJMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H7B3N4.3C12H6B3N5.10C2H6/c14-16-15-11-13-19-8-4-1-2-6-10(8)20(13)12-9(18-11)5-3-7-17-12;14-16-15-12-13-19-8-3-1-2-4-10(8)20(13)11-5-6-17-7-9(11)18-12;13-15-14-10-12-19-7-3-1-2-4-9(7)20(12)11-8(18-10)5-16-6-17-11;13-15-14-10-12-18-7-3-1-2-4-9(7)20(12)11-8(17-10)5-6-16-19-11;13-15-14-9-11-18-7-3-1-2-4-8(7)20(11)12-10(19-9)16-5-6-17-12;10*1-2/h2*1-7H;3*1-6H;10*1-2H3.
What are the key properties of CID 161278223?
CID 161278223 has a molecular weight of 1561.98 g/mol, XLogP of 10.76, 10 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161278223 is sourced from PubChem (CID 161278223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).