CID 174117789

C45H15B15N2 — CID 174117789

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3c([B])c([B])c([B])c([B])c3[B])c3cc(-c4ccc(-n5c(-c6c([B])c([B])c([B])c([B])c6[B])nc6ccccc65)cc4)ccc23)c([B])c1[B]
InChIInChI=1S/C45H15B15N2/c46-30-27(31(47)37(53)42(58)36(30)52)25-19-5-1-2-6-20(19)26(28-32(48)38(54)43(59)39(55)33(28)49)22-15-17(11-14-21(22)25)16-9-12-18(13-10-16)62-24-8-4-3-7-23(24)61-45(62)29-34(50)40(56)44(60)41(57)35(29)51/h1-15H
InChIKeyMUMWFFATJCVOPU-UHFFFAOYSA-N
MW745.81 g/mol
LogP-6.09
Rot. Bonds5

About CID 174117789

CID 174117789 (PubChem CID 174117789) has the molecular formula C45H15B15N2 and a molecular weight of 745.81 g/mol.

Molecular Properties

Compound NameCID 174117789
PubChem CID174117789
Molecular FormulaC45H15B15N2
Molecular Weight745.81 g/mol
Exact Mass748.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3c([B])c([B])c([B])c([B])c3[B])c3cc(-c4ccc(-n5c(-c6c([B])c([B])c([B])c([B])c6[B])nc6ccccc65)cc4)ccc23)c([B])c1[B]
InChIInChI=1S/C45H15B15N2/c46-30-27(31(47)37(53)42(58)36(30)52)25-19-5-1-2-6-20(19)26(28-32(48)38(54)43(59)39(55)33(28)49)22-15-17(11-14-21(22)25)16-9-12-18(13-10-16)62-24-8-4-3-7-23(24)61-45(62)29-34(50)40(56)44(60)41(57)35(29)51/h1-15H
InChIKeyMUMWFFATJCVOPU-UHFFFAOYSA-N
XLogP-6.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.81
LogP ≤ 5-6.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 174117794
CID 174117794
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
CID 174118971
CID 174118971
2-(2,12-diphenyltetracen-5-yl)-1-phenylbenzimidazole
CID 168827448
1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070489
1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953721
CID 174120499
CID 174120499
2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
CID 169070172
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;methane
CID 159933758
2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 58963543
1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,10-bis(2-phenylphenyl)anthracen-2-yl]phenyl]benzimidazole
CID 20771522

Frequently Asked Questions

What is the IUPAC name of CID 174117789?
The IUPAC name of CID 174117789 (CID 174117789) is not available.
What is the SMILES notation for CID 174117789?
The canonical SMILES for CID 174117789 is [B]c1c([B])c([B])c(-c2c3ccccc3c(-c3c([B])c([B])c([B])c([B])c3[B])c3cc(-c4ccc(-n5c(-c6c([B])c([B])c([B])c([B])c6[B])nc6ccccc65)cc4)ccc23)c([B])c1[B].
What is the InChIKey of CID 174117789?
The InChIKey is MUMWFFATJCVOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H15B15N2/c46-30-27(31(47)37(53)42(58)36(30)52)25-19-5-1-2-6-20(19)26(28-32(48)38(54)43(59)39(55)33(28)49)22-15-17(11-14-21(22)25)16-9-12-18(13-10-16)62-24-8-4-3-7-23(24)61-45(62)29-34(50)40(56)44(60)41(57)35(29)51/h1-15H.
What are the key properties of CID 174117789?
CID 174117789 has a molecular weight of 745.81 g/mol, XLogP of -6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174117789 is sourced from PubChem (CID 174117789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).