CID 157113916

C55H67B9N12 — CID 157113916

IUPAC—
SMILESC.CC.CC.CC.CC.CC.CC.[B][B][B]c1c(C)c2ccnnc2n2c1nc1ccccc12.[B][B][B]c1c(C)c2cncnc2n2c1nc1ccccc12.[B][B][B]c1c(C)c2nccnc2n2c1nc1ccccc12
InChIInChI=1S/3C14H9B3N4.6C2H6.CH4/c1-8-9-6-18-7-19-13(9)21-11-5-3-2-4-10(11)20-14(21)12(8)16-17-15;1-8-9-6-7-18-20-13(9)21-11-5-3-2-4-10(11)19-14(21)12(8)16-17-15;1-8-11(16-17-15)13-20-9-4-2-3-5-10(9)21(13)14-12(8)18-6-7-19-14;6*1-2;/h3*2-7H,1H3;6*1-2H3;1H4
InChIKeyOACMNKSQFANTEB-UHFFFAOYSA-N
MW993.53 g/mol
LogP9.11
Rot. Bonds6

About CID 157113916

CID 157113916 (PubChem CID 157113916) has the molecular formula C55H67B9N12 and a molecular weight of 993.53 g/mol.

Molecular Properties

Compound NameCID 157113916
PubChem CID157113916
Molecular FormulaC55H67B9N12
Molecular Weight993.53 g/mol
Exact Mass994.64
IUPAC Name—
SMILESC.CC.CC.CC.CC.CC.CC.[B][B][B]c1c(C)c2ccnnc2n2c1nc1ccccc12.[B][B][B]c1c(C)c2cncnc2n2c1nc1ccccc12.[B][B][B]c1c(C)c2nccnc2n2c1nc1ccccc12
InChIInChI=1S/3C14H9B3N4.6C2H6.CH4/c1-8-9-6-18-7-19-13(9)21-11-5-3-2-4-10(11)20-14(21)12(8)16-17-15;1-8-9-6-7-18-20-13(9)21-11-5-3-2-4-10(11)19-14(21)12(8)16-17-15;1-8-11(16-17-15)13-20-9-4-2-3-5-10(9)21(13)14-12(8)18-6-7-19-14;6*1-2;/h3*2-7H,1H3;6*1-2H3;1H4
InChIKeyOACMNKSQFANTEB-UHFFFAOYSA-N
XLogP9.11
TPSA129.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.53
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
CID 161278223
CID 161278223
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-methyl-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 70884397
4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 135379660
4-[(12-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 154610729
CID 157127872
CID 157127872
8-(cyclopropylamino)-N-[2-(dimethylamino)ethyl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122523613
CID 154611614
CID 154611614
CID 161031237
CID 161031237
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
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

Frequently Asked Questions

What is the IUPAC name of CID 157113916?
The IUPAC name of CID 157113916 (CID 157113916) is not available.
What is the SMILES notation for CID 157113916?
The canonical SMILES for CID 157113916 is C.CC.CC.CC.CC.CC.CC.[B][B][B]c1c(C)c2ccnnc2n2c1nc1ccccc12.[B][B][B]c1c(C)c2cncnc2n2c1nc1ccccc12.[B][B][B]c1c(C)c2nccnc2n2c1nc1ccccc12.
What is the InChIKey of CID 157113916?
The InChIKey is OACMNKSQFANTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H9B3N4.6C2H6.CH4/c1-8-9-6-18-7-19-13(9)21-11-5-3-2-4-10(11)20-14(21)12(8)16-17-15;1-8-9-6-7-18-20-13(9)21-11-5-3-2-4-10(11)19-14(21)12(8)16-17-15;1-8-11(16-17-15)13-20-9-4-2-3-5-10(9)21(13)14-12(8)18-6-7-19-14;6*1-2;/h3*2-7H,1H3;6*1-2H3;1H4.
What are the key properties of CID 157113916?
CID 157113916 has a molecular weight of 993.53 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157113916 is sourced from PubChem (CID 157113916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).