CID 176917267

C39H11B14N3S — CID 176917267

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c([B])c(-c4cccc5c4sc4c(-c6ccccc6)cccc45)c3[B])n2)c([B])c1[B]
InChIInChI=1S/C39H11B14N3S/c40-21-17(16-11-5-10-15-14-9-4-8-13(35(14)57-36(15)16)12-6-2-1-3-7-12)22(41)28(47)23(42)18(21)37-54-38(19-24(43)29(48)33(52)30(49)25(19)44)56-39(55-37)20-26(45)31(50)34(53)32(51)27(20)46/h1-11H
InChIKeyRZVVCCPAVDEEJK-UHFFFAOYSA-N
MW704.97 g/mol
LogP-6.31
Rot. Bonds5

About CID 176917267

CID 176917267 (PubChem CID 176917267) has the molecular formula C39H11B14N3S and a molecular weight of 704.97 g/mol.

Molecular Properties

Compound NameCID 176917267
PubChem CID176917267
Molecular FormulaC39H11B14N3S
Molecular Weight704.97 g/mol
Exact Mass707.20
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c([B])c(-c4cccc5c4sc4c(-c6ccccc6)cccc45)c3[B])n2)c([B])c1[B]
InChIInChI=1S/C39H11B14N3S/c40-21-17(16-11-5-10-15-14-9-4-8-13(35(14)57-36(15)16)12-6-2-1-3-7-12)22(41)28(47)23(42)18(21)37-54-38(19-24(43)29(48)33(52)30(49)25(19)44)56-39(55-37)20-26(45)31(50)34(53)32(51)27(20)46/h1-11H
InChIKeyRZVVCCPAVDEEJK-UHFFFAOYSA-N
XLogP-6.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.97
LogP ≤ 5-6.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
CID 174073499
CID 174073499
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378
2-(2-fluorophenyl)-4-phenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 177130492
2,4-bis(4-phenylphenyl)-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-1,3,5-triazine
CID 139447186
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
CID 174072821
CID 174072821
CID 174071450
CID 174071450
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
2-dibenzothiophen-4-yl-4,6-bis(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155480714

Frequently Asked Questions

What is the IUPAC name of CID 176917267?
The IUPAC name of CID 176917267 (CID 176917267) is not available.
What is the SMILES notation for CID 176917267?
The canonical SMILES for CID 176917267 is [B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c([B])c(-c4cccc5c4sc4c(-c6ccccc6)cccc45)c3[B])n2)c([B])c1[B].
What is the InChIKey of CID 176917267?
The InChIKey is RZVVCCPAVDEEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H11B14N3S/c40-21-17(16-11-5-10-15-14-9-4-8-13(35(14)57-36(15)16)12-6-2-1-3-7-12)22(41)28(47)23(42)18(21)37-54-38(19-24(43)29(48)33(52)30(49)25(19)44)56-39(55-37)20-26(45)31(50)34(53)32(51)27(20)46/h1-11H.
What are the key properties of CID 176917267?
CID 176917267 has a molecular weight of 704.97 g/mol, XLogP of -6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176917267 is sourced from PubChem (CID 176917267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).