CID 11421627

C33H45BN6- — CID 11421627

IUPAC—
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)cc12
InChIInChI=1S/C33H45BN6/c1-28(2)22-10-13-31(28,7)25-19(22)16-38(35-25)34(39-17-20-23-11-14-32(8,26(20)36-39)29(23,3)4)40-18-21-24-12-15-33(9,27(21)37-40)30(24,5)6/h16-18,22-24H,10-15H2,1-9H3/q-1/t22-,23-,24-,31+,32+,33+/m0/s1
InChIKeyQWPIBLVPELXARI-DAIACJNJSA-N
MW536.58 g/mol
LogP6.73
Rot. Bonds3

About CID 11421627

CID 11421627 (PubChem CID 11421627) has the molecular formula C33H45BN6- and a molecular weight of 536.58 g/mol.

Molecular Properties

Compound NameCID 11421627
PubChem CID11421627
Molecular FormulaC33H45BN6-
Molecular Weight536.58 g/mol
Exact Mass536.38
IUPAC Name—
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)cc12
InChIInChI=1S/C33H45BN6/c1-28(2)22-10-13-31(28,7)25-19(22)16-38(35-25)34(39-17-20-23-11-14-32(8,26(20)36-39)29(23,3)4)40-18-21-24-12-15-33(9,27(21)37-40)30(24,5)6/h16-18,22-24H,10-15H2,1-9H3/q-1/t22-,23-,24-,31+,32+,33+/m0/s1
InChIKeyQWPIBLVPELXARI-DAIACJNJSA-N
XLogP6.73
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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-(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-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
(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

Frequently Asked Questions

What is the IUPAC name of CID 11421627?
The IUPAC name of CID 11421627 (CID 11421627) is not available.
What is the SMILES notation for CID 11421627?
The canonical SMILES for CID 11421627 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)cc12.
What is the InChIKey of CID 11421627?
The InChIKey is QWPIBLVPELXARI-DAIACJNJSA-N. The full InChI is InChI=1S/C33H45BN6/c1-28(2)22-10-13-31(28,7)25-19(22)16-38(35-25)34(39-17-20-23-11-14-32(8,26(20)36-39)29(23,3)4)40-18-21-24-12-15-33(9,27(21)37-40)30(24,5)6/h16-18,22-24H,10-15H2,1-9H3/q-1/t22-,23-,24-,31+,32+,33+/m0/s1.
What are the key properties of CID 11421627?
CID 11421627 has a molecular weight of 536.58 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11421627 is sourced from PubChem (CID 11421627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).