CID 171749718

C52H46BN2 — CID 171749718

IUPAC—
SMILESCc1cc(C)c2c(c1-c1cc(C(C)(C)C)cc3c1[nH]c1ccc(C(C)(C)C)cc13)[B]c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n-2c13
InChIInChI=1S/C52H46BN2/c1-30-23-31(2)49-47(46(30)42-29-37(52(6,7)8)28-40-38-27-36(51(3,4)5)20-21-44(38)54-48(40)42)53-43-26-35(33-17-13-10-14-18-33)25-41-39-24-34(32-15-11-9-12-16-32)19-22-45(39)55(49)50(41)43/h9-29,54H,1-8H3
InChIKeyHHEFEBQACBZNPV-UHFFFAOYSA-N
MW709.77 g/mol
LogP12.60
Rot. Bonds3

About CID 171749718

CID 171749718 (PubChem CID 171749718) has the molecular formula C52H46BN2 and a molecular weight of 709.77 g/mol.

Molecular Properties

Compound NameCID 171749718
PubChem CID171749718
Molecular FormulaC52H46BN2
Molecular Weight709.77 g/mol
Exact Mass709.38
IUPAC Name—
SMILESCc1cc(C)c2c(c1-c1cc(C(C)(C)C)cc3c1[nH]c1ccc(C(C)(C)C)cc13)[B]c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n-2c13
InChIInChI=1S/C52H46BN2/c1-30-23-31(2)49-47(46(30)42-29-37(52(6,7)8)28-40-38-27-36(51(3,4)5)20-21-44(38)54-48(40)42)53-43-26-35(33-17-13-10-14-18-33)25-41-39-24-34(32-15-11-9-12-16-32)19-22-45(39)55(49)50(41)43/h9-29,54H,1-8H3
InChIKeyHHEFEBQACBZNPV-UHFFFAOYSA-N
XLogP12.60
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.77
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 171749657
CID 171749657
CID 171749653
CID 171749653
CID 171749711
CID 171749711
3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
CID 166084596
CID 174017872
CID 174017872
3-tert-butyl-5-(4-phenylphenyl)-10H-indolo[3,2-b]indole
CID 144609045
1,3,6-triphenyl-9H-carbazole
CID 118052457
3-tert-butyl-6-[4-[4-(2,6-ditert-butyl-10-phenylanthracen-9-yl)phenyl]phenyl]-9-phenylcarbazole;3-tert-butyl-6-[4-[4-[2,6-ditert-butyl-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-9-phenylcarbazole
CID 161415057
3-(4-tert-butyl-2-methylphenyl)-6-[6-[6-(4-tert-butylphenyl)-9-phenylcarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-9-phenylcarbazole
CID 90068525
20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 144609341
6,11,17,24-tetratert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;6,11,17-tritert-butyl-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;6,11,17-tritert-butyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;6,11,17-tritert-butyl-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 159920019
3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 59844594

Frequently Asked Questions

What is the IUPAC name of CID 171749718?
The IUPAC name of CID 171749718 (CID 171749718) is not available.
What is the SMILES notation for CID 171749718?
The canonical SMILES for CID 171749718 is Cc1cc(C)c2c(c1-c1cc(C(C)(C)C)cc3c1[nH]c1ccc(C(C)(C)C)cc13)[B]c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n-2c13.
What is the InChIKey of CID 171749718?
The InChIKey is HHEFEBQACBZNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46BN2/c1-30-23-31(2)49-47(46(30)42-29-37(52(6,7)8)28-40-38-27-36(51(3,4)5)20-21-44(38)54-48(40)42)53-43-26-35(33-17-13-10-14-18-33)25-41-39-24-34(32-15-11-9-12-16-32)19-22-45(39)55(49)50(41)43/h9-29,54H,1-8H3.
What are the key properties of CID 171749718?
CID 171749718 has a molecular weight of 709.77 g/mol, XLogP of 12.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171749718 is sourced from PubChem (CID 171749718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).