CID 171620865

C43H36B2NO — CID 171620865

IUPAC—
SMILESCC(C)C.CC(C)OB1c2cccc3c2-n2c4c(ccc5c6cc(-c7ccccc7)c(-c7ccccc7)cc6c6ccc1c2c6c54)[B]3
InChIInChI=1S/C39H26B2NO.C4H10/c1-22(2)43-41-33-15-9-14-31-37(33)42-38-32(40-31)18-16-25-29-20-27(23-10-5-3-6-11-23)28(24-12-7-4-8-13-24)21-30(29)26-17-19-34(41)39(42)36(26)35(25)38;1-4(2)3/h3-22H,1-2H3;4H,1-3H3
InChIKeyNDTDGPSVWILZFX-UHFFFAOYSA-N
MW604.39 g/mol
LogP8.34
Rot. Bonds4

About CID 171620865

CID 171620865 (PubChem CID 171620865) has the molecular formula C43H36B2NO and a molecular weight of 604.39 g/mol.

Molecular Properties

Compound NameCID 171620865
PubChem CID171620865
Molecular FormulaC43H36B2NO
Molecular Weight604.39 g/mol
Exact Mass604.30
IUPAC Name—
SMILESCC(C)C.CC(C)OB1c2cccc3c2-n2c4c(ccc5c6cc(-c7ccccc7)c(-c7ccccc7)cc6c6ccc1c2c6c54)[B]3
InChIInChI=1S/C39H26B2NO.C4H10/c1-22(2)43-41-33-15-9-14-31-37(33)42-38-32(40-31)18-16-25-29-20-27(23-10-5-3-6-11-23)28(24-12-7-4-8-13-24)21-30(29)26-17-19-34(41)39(42)36(26)35(25)38;1-4(2)3/h3-22H,1-2H3;4H,1-3H3
InChIKeyNDTDGPSVWILZFX-UHFFFAOYSA-N
XLogP8.34
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.39
LogP ≤ 58.34
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_3', 'substructure': 'N/A'}

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Related Compounds

CID 174333741
CID 174333741
CID 174333556
CID 174333556
15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 171620854
N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine
CID 174333580
19-phenyl-9-(4-triphenylen-2-ylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162805
2-methoxy-1,3-diphenylbenzene
CID 23524590
8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene
CID 174336210
15,27-bis(9-phenylcarbazol-4-yl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 174333673
9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
CID 135162915
1,2-dimethoxy-5,11-diphenylchrysene
CID 87132539
8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 171620879
19-phenyl-9-[4-[4-(4-phenylphenyl)phenyl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913695

Frequently Asked Questions

What is the IUPAC name of CID 171620865?
The IUPAC name of CID 171620865 (CID 171620865) is not available.
What is the SMILES notation for CID 171620865?
The canonical SMILES for CID 171620865 is CC(C)C.CC(C)OB1c2cccc3c2-n2c4c(ccc5c6cc(-c7ccccc7)c(-c7ccccc7)cc6c6ccc1c2c6c54)[B]3.
What is the InChIKey of CID 171620865?
The InChIKey is NDTDGPSVWILZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26B2NO.C4H10/c1-22(2)43-41-33-15-9-14-31-37(33)42-38-32(40-31)18-16-25-29-20-27(23-10-5-3-6-11-23)28(24-12-7-4-8-13-24)21-30(29)26-17-19-34(41)39(42)36(26)35(25)38;1-4(2)3/h3-22H,1-2H3;4H,1-3H3.
What are the key properties of CID 171620865?
CID 171620865 has a molecular weight of 604.39 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171620865 is sourced from PubChem (CID 171620865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).