CID 174017629

C49H36BN2OS — CID 174017629

IUPAC—
SMILESCc1cc(-c2cccc3c2[nH]c2c4ccccc4sc32)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc3oc4ccccc4c13)[B]2
InChIInChI=1S/C49H36BN2OS/c1-28-25-36(31-17-12-18-34-45(31)51-46-33-16-9-11-20-42(33)54-48(34)46)44-39(26-28)52(38-23-21-30(49(2,3)4)27-35(38)29-13-6-5-7-14-29)47-37(50-44)22-24-41-43(47)32-15-8-10-19-40(32)53-41/h5-27,51H,1-4H3
InChIKeyVXFNWSMXXMLNNP-UHFFFAOYSA-N
MW711.72 g/mol
LogP12.81
Rot. Bonds3

About CID 174017629

CID 174017629 (PubChem CID 174017629) has the molecular formula C49H36BN2OS and a molecular weight of 711.72 g/mol.

Molecular Properties

Compound NameCID 174017629
PubChem CID174017629
Molecular FormulaC49H36BN2OS
Molecular Weight711.72 g/mol
Exact Mass711.26
IUPAC Name—
SMILESCc1cc(-c2cccc3c2[nH]c2c4ccccc4sc32)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc3oc4ccccc4c13)[B]2
InChIInChI=1S/C49H36BN2OS/c1-28-25-36(31-17-12-18-34-45(31)51-46-33-16-9-11-20-42(33)54-48(34)46)44-39(26-28)52(38-23-21-30(49(2,3)4)27-35(38)29-13-6-5-7-14-29)47-37(50-44)22-24-41-43(47)32-15-8-10-19-40(32)53-41/h5-27,51H,1-4H3
InChIKeyVXFNWSMXXMLNNP-UHFFFAOYSA-N
XLogP12.81
TPSA32.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.72
LogP ≤ 512.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174132427
CID 174016369
CID 174016369
CID 174016373
CID 174016373
20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene
CID 174125565
CID 174153621
CID 174153621
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174292874
CID 174132436
CID 174132436
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
CID 174123439
15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
CID 174125422
CID 174018470
CID 174018470
CID 174017549
CID 174017549
CID 174152649
CID 174152649

Frequently Asked Questions

What is the IUPAC name of CID 174017629?
The IUPAC name of CID 174017629 (CID 174017629) is not available.
What is the SMILES notation for CID 174017629?
The canonical SMILES for CID 174017629 is Cc1cc(-c2cccc3c2[nH]c2c4ccccc4sc32)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc3oc4ccccc4c13)[B]2.
What is the InChIKey of CID 174017629?
The InChIKey is VXFNWSMXXMLNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36BN2OS/c1-28-25-36(31-17-12-18-34-45(31)51-46-33-16-9-11-20-42(33)54-48(34)46)44-39(26-28)52(38-23-21-30(49(2,3)4)27-35(38)29-13-6-5-7-14-29)47-37(50-44)22-24-41-43(47)32-15-8-10-19-40(32)53-41/h5-27,51H,1-4H3.
What are the key properties of CID 174017629?
CID 174017629 has a molecular weight of 711.72 g/mol, XLogP of 12.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017629 is sourced from PubChem (CID 174017629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).