CID 174134335

C54H17B16N3S — CID 174134335

IUPAC—
SMILES[B]c1c([B])c([B])c2c(sc3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c6c([B])c([B])c([B])c([B])c6c([B])c54)c([B])c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c32)c1[B]
InChIInChI=1S/C54H17B16N3S/c55-33-28-29(35(57)41(63)40(62)34(28)56)39(61)49-30(33)31-36(58)42(64)44(66)46(68)50(31)73(49)51-38(60)26(27-32-37(59)43(65)45(67)47(69)53(32)74-52(27)48(51)70)23-16-15-22(20-13-7-8-14-21(20)23)25-17-24(18-9-3-1-4-10-18)71-54(72-25)19-11-5-2-6-12-19/h1-17H
InChIKeyDFWRODDVCPIDSN-UHFFFAOYSA-N
MW912.81 g/mol
LogP-4.38
Rot. Bonds5

About CID 174134335

CID 174134335 (PubChem CID 174134335) has the molecular formula C54H17B16N3S and a molecular weight of 912.81 g/mol.

Molecular Properties

Compound NameCID 174134335
PubChem CID174134335
Molecular FormulaC54H17B16N3S
Molecular Weight912.81 g/mol
Exact Mass915.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(sc3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c6c([B])c([B])c([B])c([B])c6c([B])c54)c([B])c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c32)c1[B]
InChIInChI=1S/C54H17B16N3S/c55-33-28-29(35(57)41(63)40(62)34(28)56)39(61)49-30(33)31-36(58)42(64)44(66)46(68)50(31)73(49)51-38(60)26(27-32-37(59)43(65)45(67)47(69)53(32)74-52(27)48(51)70)23-16-15-22(20-13-7-8-14-21(20)23)25-17-24(18-9-3-1-4-10-18)71-54(72-25)19-11-5-2-6-12-19/h1-17H
InChIKeyDFWRODDVCPIDSN-UHFFFAOYSA-N
XLogP-4.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500912.81
LogP ≤ 5-4.38
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

CID 174134276
CID 174134276
CID 174073285
CID 174073285
CID 174097443
CID 174097443
CID 174105261
CID 174105261
CID 174072821
CID 174072821
CID 174072903
CID 174072903
CID 174100717
CID 174100717
CID 174041963
CID 174041963
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
CID 174112667
CID 174112667

Frequently Asked Questions

What is the IUPAC name of CID 174134335?
The IUPAC name of CID 174134335 (CID 174134335) is not available.
What is the SMILES notation for CID 174134335?
The canonical SMILES for CID 174134335 is [B]c1c([B])c([B])c2c(sc3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c6c([B])c([B])c([B])c([B])c6c([B])c54)c([B])c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c32)c1[B].
What is the InChIKey of CID 174134335?
The InChIKey is DFWRODDVCPIDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H17B16N3S/c55-33-28-29(35(57)41(63)40(62)34(28)56)39(61)49-30(33)31-36(58)42(64)44(66)46(68)50(31)73(49)51-38(60)26(27-32-37(59)43(65)45(67)47(69)53(32)74-52(27)48(51)70)23-16-15-22(20-13-7-8-14-21(20)23)25-17-24(18-9-3-1-4-10-18)71-54(72-25)19-11-5-2-6-12-19/h1-17H.
What are the key properties of CID 174134335?
CID 174134335 has a molecular weight of 912.81 g/mol, XLogP of -4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174134335 is sourced from PubChem (CID 174134335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).