CID 159334085

C35H32B23F2N2O3 — CID 159334085

IUPAC—
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(C)c(F)c4)c(OC)cc2CCN1C3c1ccc(F)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C35H32F2N2O3.B23/c1-20-4-5-21(14-29(20)37)19-42-33-18-26-23(15-32(33)41-3)12-13-39-31(26)17-28-27-16-25(40-2)10-11-30(27)38-34(28)35(39)22-6-8-24(36)9-7-22;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9/h4-11,14-16,18,31,35,38H,12-13,17,19H2,1-3H3;
InChIKeyQUUMCXNBUAVUMQ-UHFFFAOYSA-N
MW815.32 g/mol
LogP-1.16
Rot. Bonds16

About CID 159334085

CID 159334085 (PubChem CID 159334085) has the molecular formula C35H32B23F2N2O3 and a molecular weight of 815.32 g/mol.

Molecular Properties

Compound NameCID 159334085
PubChem CID159334085
Molecular FormulaC35H32B23F2N2O3
Molecular Weight815.32 g/mol
Exact Mass819.45
IUPAC Name—
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(C)c(F)c4)c(OC)cc2CCN1C3c1ccc(F)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C35H32F2N2O3.B23/c1-20-4-5-21(14-29(20)37)19-42-33-18-26-23(15-32(33)41-3)12-13-39-31(26)17-28-27-16-25(40-2)10-11-30(27)38-34(28)35(39)22-6-8-24(36)9-7-22;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9/h4-11,14-16,18,31,35,38H,12-13,17,19H2,1-3H3;
InChIKeyQUUMCXNBUAVUMQ-UHFFFAOYSA-N
XLogP-1.16
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500815.32
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 159404668
CID 159404668
12-(4-fluorophenyl)-6,19-dimethoxy-18-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978790
12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978481
12-(4-fluorophenyl)-6,19-dimethoxy-18-[(4-methylsulfonylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978628
CID 160965577
CID 160965577
CID 159579297
CID 159579297
6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978798
12-(4-fluorophenyl)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 145375342
6,18-dimethoxy-19-phenylmethoxy-12-(1H-pyrrol-2-yl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978629
(1S)-12-(4-fluorophenyl)-18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 147615918
(12S)-12-(4-fluorophenyl)-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
CID 141353710
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978869

Frequently Asked Questions

What is the IUPAC name of CID 159334085?
The IUPAC name of CID 159334085 (CID 159334085) is not available.
What is the SMILES notation for CID 159334085?
The canonical SMILES for CID 159334085 is COc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(C)c(F)c4)c(OC)cc2CCN1C3c1ccc(F)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159334085?
The InChIKey is QUUMCXNBUAVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N2O3.B23/c1-20-4-5-21(14-29(20)37)19-42-33-18-26-23(15-32(33)41-3)12-13-39-31(26)17-28-27-16-25(40-2)10-11-30(27)38-34(28)35(39)22-6-8-24(36)9-7-22;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9/h4-11,14-16,18,31,35,38H,12-13,17,19H2,1-3H3;.
What are the key properties of CID 159334085?
CID 159334085 has a molecular weight of 815.32 g/mol, XLogP of -1.16, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159334085 is sourced from PubChem (CID 159334085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).