CID 123221017

C29H22BN2O — CID 123221017

IUPAC—
SMILESCC1(C)c2cccc3c4cc([B]O)ccc4n(c23)-c2c1n(-c1ccccc1)c1ccccc21
InChIInChI=1S/C29H22BN2O/c1-29(2)23-13-8-12-20-22-17-18(30-33)15-16-25(22)32(26(20)23)27-21-11-6-7-14-24(21)31(28(27)29)19-9-4-3-5-10-19/h3-17,33H,1-2H3
InChIKeyVZFUDYXYNFYYIO-UHFFFAOYSA-N
MW425.32 g/mol
LogP5.60
Rot. Bonds2

About CID 123221017

CID 123221017 (PubChem CID 123221017) has the molecular formula C29H22BN2O and a molecular weight of 425.32 g/mol.

Molecular Properties

Compound NameCID 123221017
PubChem CID123221017
Molecular FormulaC29H22BN2O
Molecular Weight425.32 g/mol
Exact Mass425.18
IUPAC Name—
SMILESCC1(C)c2cccc3c4cc([B]O)ccc4n(c23)-c2c1n(-c1ccccc1)c1ccccc21
InChIInChI=1S/C29H22BN2O/c1-29(2)23-13-8-12-20-22-17-18(30-33)15-16-25(22)32(26(20)23)27-21-11-6-7-14-24(21)31(28(27)29)19-9-4-3-5-10-19/h3-17,33H,1-2H3
InChIKeyVZFUDYXYNFYYIO-UHFFFAOYSA-N
XLogP5.60
TPSA30.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71127522
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
CID 140802541
CID 140802541
15,26,26-trimethyl-4-phenyl-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 145449729
CID 174625960
CID 174625960
7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene
CID 123699113
9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737984
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458
4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
CID 71023355

Frequently Asked Questions

What is the IUPAC name of CID 123221017?
The IUPAC name of CID 123221017 (CID 123221017) is not available.
What is the SMILES notation for CID 123221017?
The canonical SMILES for CID 123221017 is CC1(C)c2cccc3c4cc([B]O)ccc4n(c23)-c2c1n(-c1ccccc1)c1ccccc21.
What is the InChIKey of CID 123221017?
The InChIKey is VZFUDYXYNFYYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BN2O/c1-29(2)23-13-8-12-20-22-17-18(30-33)15-16-25(22)32(26(20)23)27-21-11-6-7-14-24(21)31(28(27)29)19-9-4-3-5-10-19/h3-17,33H,1-2H3.
What are the key properties of CID 123221017?
CID 123221017 has a molecular weight of 425.32 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123221017 is sourced from PubChem (CID 123221017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).