CID 174038203

C17H29B2N3 — CID 174038203

IUPAC—
SMILESC[B]C(C)(C)C1[C@H]2CCc3nnn(C(C)(C)[B]C)c3CC[C@@H]12
InChIInChI=1S/C17H29B2N3/c1-16(2,18-5)15-11-7-9-13-14(10-8-12(11)15)22(21-20-13)17(3,4)19-6/h11-12,15H,7-10H2,1-6H3/t11-,12+,15?/m0/s1
InChIKeyQCCSUBHLPGCIBN-VPUIJTBTSA-N
MW297.06 g/mol
LogP3.41
Rot. Bonds4

About CID 174038203

CID 174038203 (PubChem CID 174038203) has the molecular formula C17H29B2N3 and a molecular weight of 297.06 g/mol.

Molecular Properties

Compound NameCID 174038203
PubChem CID174038203
Molecular FormulaC17H29B2N3
Molecular Weight297.06 g/mol
Exact Mass297.25
IUPAC Name—
SMILESC[B]C(C)(C)C1[C@H]2CCc3nnn(C(C)(C)[B]C)c3CC[C@@H]12
InChIInChI=1S/C17H29B2N3/c1-16(2,18-5)15-11-7-9-13-14(10-8-12(11)15)22(21-20-13)17(3,4)19-6/h11-12,15H,7-10H2,1-6H3/t11-,12+,15?/m0/s1
InChIKeyQCCSUBHLPGCIBN-VPUIJTBTSA-N
XLogP3.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.06
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 138625606
(4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 170256124
(4R,6S)-5-(2-methylbutan-2-yl)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 170256449
CID 174038151
CID 174038151
1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 158240440
(6R)-5-methyl-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 155459933
(5S)-12-ethyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 167189415
5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 166730135
(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 167034960
12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 145016385
[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
CID 126546233
5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 122647198

Frequently Asked Questions

What is the IUPAC name of CID 174038203?
The IUPAC name of CID 174038203 (CID 174038203) is not available.
What is the SMILES notation for CID 174038203?
The canonical SMILES for CID 174038203 is C[B]C(C)(C)C1[C@H]2CCc3nnn(C(C)(C)[B]C)c3CC[C@@H]12.
What is the InChIKey of CID 174038203?
The InChIKey is QCCSUBHLPGCIBN-VPUIJTBTSA-N. The full InChI is InChI=1S/C17H29B2N3/c1-16(2,18-5)15-11-7-9-13-14(10-8-12(11)15)22(21-20-13)17(3,4)19-6/h11-12,15H,7-10H2,1-6H3/t11-,12+,15?/m0/s1.
What are the key properties of CID 174038203?
CID 174038203 has a molecular weight of 297.06 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174038203 is sourced from PubChem (CID 174038203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).