CID 175626912

C48H33BN4O5 — CID 175626912

IUPAC—
SMILES[B]c1c(C)c(O)c(O)c2c1c1c(O)c(O)c(C)c(O)c1n2-c1ccc(-c2ccc3c(c2)-c2c(cccc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)C3)cc1
InChIInChI=1S/C48H33BN4O5/c1-24-38(49)36-37-40(41(54)25(2)43(56)44(37)57)53(39(36)45(58)42(24)55)32-20-18-26(19-21-32)29-16-17-30-22-31-14-9-15-33(35(31)34(30)23-29)48-51-46(27-10-5-3-6-11-27)50-47(52-48)28-12-7-4-8-13-28/h3-21,23,54-58H,22H2,1-2H3
InChIKeyPNHGJLNUUNTEHF-UHFFFAOYSA-N
MW756.63 g/mol
LogP9.15
Rot. Bonds5

About CID 175626912

CID 175626912 (PubChem CID 175626912) has the molecular formula C48H33BN4O5 and a molecular weight of 756.63 g/mol.

Molecular Properties

Compound NameCID 175626912
PubChem CID175626912
Molecular FormulaC48H33BN4O5
Molecular Weight756.63 g/mol
Exact Mass756.25
IUPAC Name—
SMILES[B]c1c(C)c(O)c(O)c2c1c1c(O)c(O)c(C)c(O)c1n2-c1ccc(-c2ccc3c(c2)-c2c(cccc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)C3)cc1
InChIInChI=1S/C48H33BN4O5/c1-24-38(49)36-37-40(41(54)25(2)43(56)44(37)57)53(39(36)45(58)42(24)55)32-20-18-26(19-21-32)29-16-17-30-22-31-14-9-15-33(35(31)34(30)23-29)48-51-46(27-10-5-3-6-11-27)50-47(52-48)28-12-7-4-8-13-28/h3-21,23,54-58H,22H2,1-2H3
InChIKeyPNHGJLNUUNTEHF-UHFFFAOYSA-N
XLogP9.15
TPSA144.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.63
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]phenyl]-9-phenylcarbazole
CID 154618882
12-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7H-indeno[1,2-a]carbazole
CID 169058434
CID 174343531
CID 174343531
CID 174101282
CID 174101282
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163768315
9-(3-phenylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol
CID 170105407
3-[5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9H-fluoren-3-yl]-9-phenylcarbazole
CID 154618893
2-[3-(9H-fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158076538
2,4-diphenyl-6-[3-[8-(3-phenylphenyl)-9H-fluoren-3-yl]phenyl]-1,3,5-triazine
CID 118685423
2,4-diphenyl-6-[3-[6-(3-phenylphenyl)-9H-fluoren-1-yl]phenyl]-1,3,5-triazine
CID 118685425
2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155198239
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 131999007

Frequently Asked Questions

What is the IUPAC name of CID 175626912?
The IUPAC name of CID 175626912 (CID 175626912) is not available.
What is the SMILES notation for CID 175626912?
The canonical SMILES for CID 175626912 is [B]c1c(C)c(O)c(O)c2c1c1c(O)c(O)c(C)c(O)c1n2-c1ccc(-c2ccc3c(c2)-c2c(cccc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)C3)cc1.
What is the InChIKey of CID 175626912?
The InChIKey is PNHGJLNUUNTEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN4O5/c1-24-38(49)36-37-40(41(54)25(2)43(56)44(37)57)53(39(36)45(58)42(24)55)32-20-18-26(19-21-32)29-16-17-30-22-31-14-9-15-33(35(31)34(30)23-29)48-51-46(27-10-5-3-6-11-27)50-47(52-48)28-12-7-4-8-13-28/h3-21,23,54-58H,22H2,1-2H3.
What are the key properties of CID 175626912?
CID 175626912 has a molecular weight of 756.63 g/mol, XLogP of 9.15, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175626912 is sourced from PubChem (CID 175626912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).