CID 178110279

C36H15B7N2O — CID 178110279

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c(-c4ccc5[nH]c6ccc7c(c8ccccc8n7-c7ccccc7)c6c5c4)c([B])c([B])c32)c1[B]
InChIInChI=1S/C36H15B7N2O/c37-28-23(31(40)35-26(29(28)38)27-30(39)32(41)33(42)34(43)36(27)46-35)15-10-11-19-18(14-15)24-20(44-19)12-13-22-25(24)17-8-4-5-9-21(17)45(22)16-6-2-1-3-7-16/h1-14,44H
InChIKeyZEKOKMGKTPNJKI-UHFFFAOYSA-N
MW567.21 g/mol
LogP1.54
Rot. Bonds2

About CID 178110279

CID 178110279 (PubChem CID 178110279) has the molecular formula C36H15B7N2O and a molecular weight of 567.21 g/mol.

Molecular Properties

Compound NameCID 178110279
PubChem CID178110279
Molecular FormulaC36H15B7N2O
Molecular Weight567.21 g/mol
Exact Mass568.18
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c(-c4ccc5[nH]c6ccc7c(c8ccccc8n7-c7ccccc7)c6c5c4)c([B])c([B])c32)c1[B]
InChIInChI=1S/C36H15B7N2O/c37-28-23(31(40)35-26(29(28)38)27-30(39)32(41)33(42)34(43)36(27)46-35)15-10-11-19-18(14-15)24-20(44-19)12-13-22-25(24)17-8-4-5-9-21(17)45(22)16-6-2-1-3-7-16/h1-14,44H
InChIKeyZEKOKMGKTPNJKI-UHFFFAOYSA-N
XLogP1.54
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118509099
9-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169059406
9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 139336780
3-(9-phenylcarbazol-3-yl)-6-[4-(9-phenylcarbazol-3-yl)phenyl]-9H-carbazole
CID 59307187
CID 177209663
CID 177209663
7-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 178110524
10-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-7H-benzo[c]carbazole
CID 150701377
6-methoxy-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140955524
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 134223669
6-(1-methylbenzimidazol-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 176782995
CID 174095995
CID 174095995
(Z)-but-2-ene;3-(9H-carbazol-3-yl)-9-phenylcarbazole
CID 145055834

Frequently Asked Questions

What is the IUPAC name of CID 178110279?
The IUPAC name of CID 178110279 (CID 178110279) is not available.
What is the SMILES notation for CID 178110279?
The canonical SMILES for CID 178110279 is [B]c1c([B])c([B])c2c(oc3c([B])c(-c4ccc5[nH]c6ccc7c(c8ccccc8n7-c7ccccc7)c6c5c4)c([B])c([B])c32)c1[B].
What is the InChIKey of CID 178110279?
The InChIKey is ZEKOKMGKTPNJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H15B7N2O/c37-28-23(31(40)35-26(29(28)38)27-30(39)32(41)33(42)34(43)36(27)46-35)15-10-11-19-18(14-15)24-20(44-19)12-13-22-25(24)17-8-4-5-9-21(17)45(22)16-6-2-1-3-7-16/h1-14,44H.
What are the key properties of CID 178110279?
CID 178110279 has a molecular weight of 567.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178110279 is sourced from PubChem (CID 178110279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).