CID 174018253

C40H22BN2 — CID 174018253

IUPAC—
SMILES[B]1c2cccc3c4cccc5c6c(-c7ccccc7)cc(-c7cccc8c7[nH]c7cc9ccccc9cc78)c1c6n(c23)c45
InChIInChI=1S/C40H22BN2/c1-2-9-22(10-3-1)30-21-32(26-14-6-13-25-31-19-23-11-4-5-12-24(23)20-34(31)42-37(25)26)36-40-35(30)29-17-7-15-27-28-16-8-18-33(41-36)39(28)43(40)38(27)29/h1-21,42H
InChIKeyMUXNODISWNGJPM-UHFFFAOYSA-N
MW541.44 g/mol
LogP8.93
Rot. Bonds2

About CID 174018253

CID 174018253 (PubChem CID 174018253) has the molecular formula C40H22BN2 and a molecular weight of 541.44 g/mol.

Molecular Properties

Compound NameCID 174018253
PubChem CID174018253
Molecular FormulaC40H22BN2
Molecular Weight541.44 g/mol
Exact Mass541.19
IUPAC Name—
SMILES[B]1c2cccc3c4cccc5c6c(-c7ccccc7)cc(-c7cccc8c7[nH]c7cc9ccccc9cc78)c1c6n(c23)c45
InChIInChI=1S/C40H22BN2/c1-2-9-22(10-3-1)30-21-32(26-14-6-13-25-31-19-23-11-4-5-12-24(23)20-34(31)42-37(25)26)36-40-35(30)29-17-7-15-27-28-16-8-18-33(41-36)39(28)43(40)38(27)29/h1-21,42H
InChIKeyMUXNODISWNGJPM-UHFFFAOYSA-N
XLogP8.93
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(6-phenyldibenzothiophen-4-yl)-5H-benzo[b]carbazole
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CID 174018470
CID 174018470
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CID 174153621
CID 174017549
CID 174017549
CID 174017705
CID 174017705
19-(2-phenylphenyl)-1-azaheptacyclo[10.10.1.02,11.03,21.04,9.016,23.017,22]tricosa-2,4,6,8,10,12(23),13,15,17(22),18,20-undecaene
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1-(3-bromo-4-phenylphenyl)-9H-carbazole
CID 175063940
19-phenyl-1-azaheptacyclo[10.10.1.02,11.03,21.04,9.016,23.017,22]tricosa-2,4,6,8,10,12(23),13,15,17(22),18,20-undecaene
CID 146370093
1-[2-(4-phenylphenyl)phenyl]-8-triphenylen-2-yl-9H-carbazole
CID 163727096
8-(4-dibenzothiophen-2-ylphenyl)-7H-benzo[c]carbazole
CID 142567945
15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
CID 166921790
21,27-diphenyl-3,7-diazaundecacyclo[26.10.1.19,16.02,26.04,25.06,23.08,22.010,15.032,39.033,38.020,40]tetraconta-1,4,6(23),8,10,12,14,16(40),17,19,21,24,26,28,30,32(39),33,35,37-nonadecaene
CID 134948663

Frequently Asked Questions

What is the IUPAC name of CID 174018253?
The IUPAC name of CID 174018253 (CID 174018253) is not available.
What is the SMILES notation for CID 174018253?
The canonical SMILES for CID 174018253 is [B]1c2cccc3c4cccc5c6c(-c7ccccc7)cc(-c7cccc8c7[nH]c7cc9ccccc9cc78)c1c6n(c23)c45.
What is the InChIKey of CID 174018253?
The InChIKey is MUXNODISWNGJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22BN2/c1-2-9-22(10-3-1)30-21-32(26-14-6-13-25-31-19-23-11-4-5-12-24(23)20-34(31)42-37(25)26)36-40-35(30)29-17-7-15-27-28-16-8-18-33(41-36)39(28)43(40)38(27)29/h1-21,42H.
What are the key properties of CID 174018253?
CID 174018253 has a molecular weight of 541.44 g/mol, XLogP of 8.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018253 is sourced from PubChem (CID 174018253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).