bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide

C44H60BN8- — CID 10919688

IUPACbis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nn([B-](n3cc4c(n3)[C@]3(C)CC[C@H]4C3(C)C)(n3cc4c(n3)[C@@]3(C)CC[C@@H]4C3(C)C)n3cc4c(n3)[C@@]3(C)CC[C@@H]4C3(C)C)cc12
InChIInChI=1S/C44H60BN8/c1-37(2)29-13-17-41(37,9)33-25(29)21-50(46-33)45(51-22-26-30-14-18-42(10,34(26)47-51)38(30,3)4,52-23-27-31-15-19-43(11,35(27)48-52)39(31,5)6)53-24-28-32-16-20-44(12,36(28)49-53)40(32,7)8/h21-24,29-32H,13-20H2,1-12H3/q-1/t29-,30-,31+,32+,41+,42+,43-,44-
InChIKeyFNUAZDFYROKWPR-NCKPSVJGSA-N
MW711.83 g/mol
LogP9.10
Rot. Bonds4

About bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide

bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide (PubChem CID 10919688) has the molecular formula C44H60BN8- and a molecular weight of 711.83 g/mol. Its IUPAC name is bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide.

Molecular Properties

Compound Namebis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide
PubChem CID10919688
Molecular FormulaC44H60BN8-
Molecular Weight711.83 g/mol
Exact Mass711.50
IUPAC Namebis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nn([B-](n3cc4c(n3)[C@]3(C)CC[C@H]4C3(C)C)(n3cc4c(n3)[C@@]3(C)CC[C@@H]4C3(C)C)n3cc4c(n3)[C@@]3(C)CC[C@@H]4C3(C)C)cc12
InChIInChI=1S/C44H60BN8/c1-37(2)29-13-17-41(37,9)33-25(29)21-50(46-33)45(51-22-26-30-14-18-42(10,34(26)47-51)38(30,3)4,52-23-27-31-15-19-43(11,35(27)48-52)39(31,5)6)53-24-28-32-16-20-44(12,36(28)49-53)40(32,7)8/h21-24,29-32H,13-20H2,1-12H3/q-1/t29-,30-,31+,32+,41+,42+,43-,44-
InChIKeyFNUAZDFYROKWPR-NCKPSVJGSA-N
XLogP9.10
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.83
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide 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

CID 11421627
CID 11421627
2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol
CID 102481368
(1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
CID 14905314
(1R,11S)-1,14,14-trimethyl-3,5,6,7,8-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,6,9-tetraene
CID 10680927
(1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione
CID 10563307
(1S,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 98550750
(1R,16S)-1,19,19-trimethyl-3,6-diazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5(10),6,8,11,13-heptaene
CID 10565312
(1S,8R)-5-(cyclopentylmethyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 69063303
(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 15951437
(1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 67363498
(1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one
CID 10776761
(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 91028007

Frequently Asked Questions

What is the IUPAC name of bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide?
The IUPAC name of bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide (CID 10919688) is bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide.
What is the SMILES notation for bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide?
The canonical SMILES for bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide is CC1(C)[C@@H]2CC[C@@]1(C)c1nn([B-](n3cc4c(n3)[C@]3(C)CC[C@H]4C3(C)C)(n3cc4c(n3)[C@@]3(C)CC[C@@H]4C3(C)C)n3cc4c(n3)[C@@]3(C)CC[C@@H]4C3(C)C)cc12.
What is the InChIKey of bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide?
The InChIKey is FNUAZDFYROKWPR-NCKPSVJGSA-N. The full InChI is InChI=1S/C44H60BN8/c1-37(2)29-13-17-41(37,9)33-25(29)21-50(46-33)45(51-22-26-30-14-18-42(10,34(26)47-51)38(30,3)4,52-23-27-31-15-19-43(11,35(27)48-52)39(31,5)6)53-24-28-32-16-20-44(12,36(28)49-53)40(32,7)8/h21-24,29-32H,13-20H2,1-12H3/q-1/t29-,30-,31+,32+,41+,42+,43-,44-.
What are the key properties of bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide?
bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide has a molecular weight of 711.83 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide is sourced from PubChem (CID 10919688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).