CID 172510719

C46H57BN — CID 172510719

IUPAC—
SMILESCCC1(CC)CC(C)(C)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)C(C)(C)c1ccccc1B3c1ccccc1C2(C)C
InChIInChI=1S/C46H57BN/c1-13-46(14-2)28-43(7,8)48(41-32(29(3)4)20-19-21-33(41)30(5)6)42(46)31-26-36-40-37(27-31)45(11,12)35-23-16-18-25-39(35)47(40)38-24-17-15-22-34(38)44(36,9)10/h15-27,29-30H,13-14,28H2,1-12H3
InChIKeyGYFQNOKVBHDXGS-UHFFFAOYSA-N
MW634.78 g/mol
LogP10.10
Rot. Bonds6

About CID 172510719

CID 172510719 (PubChem CID 172510719) has the molecular formula C46H57BN and a molecular weight of 634.78 g/mol.

Molecular Properties

Compound NameCID 172510719
PubChem CID172510719
Molecular FormulaC46H57BN
Molecular Weight634.78 g/mol
Exact Mass634.46
IUPAC Name—
SMILESCCC1(CC)CC(C)(C)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)C(C)(C)c1ccccc1B3c1ccccc1C2(C)C
InChIInChI=1S/C46H57BN/c1-13-46(14-2)28-43(7,8)48(41-32(29(3)4)20-19-21-33(41)30(5)6)42(46)31-26-36-40-37(27-31)45(11,12)35-23-16-18-25-39(35)47(40)38-24-17-15-22-34(38)44(36,9)10/h15-27,29-30H,13-14,28H2,1-12H3
InChIKeyGYFQNOKVBHDXGS-UHFFFAOYSA-N
XLogP10.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 172510816
CID 172510816
8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 142356831
2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
CID 139160540
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-ylidene]phosphanide
CID 139125846
2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine
CID 153293405
10,10,14,14-tetramethyl-27-oxa-34-aza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813648
(4R)-1-[2,6-di(propan-2-yl)phenyl]-4-ethyl-2,2-dimethyl-4-propylpyrrolidine
CID 145493199
22,22-dimethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164788135
CID 172510748
CID 172510748
3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
CID 169288350
(5S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,5-pentamethylpyrrolidine
CID 155647792
(3aS,8bR)-3-[2,6-di(propan-2-yl)phenyl]-3a,8b-dimethyl-1,2-di(propan-2-yl)-4H-indeno[1,2-d]imidazol-1-ium
CID 176815442

Frequently Asked Questions

What is the IUPAC name of CID 172510719?
The IUPAC name of CID 172510719 (CID 172510719) is not available.
What is the SMILES notation for CID 172510719?
The canonical SMILES for CID 172510719 is CCC1(CC)CC(C)(C)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)C(C)(C)c1ccccc1B3c1ccccc1C2(C)C.
What is the InChIKey of CID 172510719?
The InChIKey is GYFQNOKVBHDXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57BN/c1-13-46(14-2)28-43(7,8)48(41-32(29(3)4)20-19-21-33(41)30(5)6)42(46)31-26-36-40-37(27-31)45(11,12)35-23-16-18-25-39(35)47(40)38-24-17-15-22-34(38)44(36,9)10/h15-27,29-30H,13-14,28H2,1-12H3.
What are the key properties of CID 172510719?
CID 172510719 has a molecular weight of 634.78 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172510719 is sourced from PubChem (CID 172510719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).