CID 174133420

C50H44BN2OS — CID 174133420

IUPAC—
SMILESCc1cc2c(cc1N1c3cc4c(oc5ccccc54)c(-c4cccc5c4Nc4ccccc4C5(C)C)c3[B]c3c1sc1ccccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C50H44BN2OS/c1-28-25-35-36(49(4,5)24-23-48(35,2)3)27-38(28)53-39-26-32-29-15-8-12-21-40(29)54-46(32)42(44(39)51-43-30-16-9-13-22-41(30)55-47(43)53)31-17-14-19-34-45(31)52-37-20-11-10-18-33(37)50(34,6)7/h8-22,25-27,52H,23-24H2,1-7H3
InChIKeyCXCYHCRHNRWGEB-UHFFFAOYSA-N
MW731.79 g/mol
LogP12.95
Rot. Bonds2

About CID 174133420

CID 174133420 (PubChem CID 174133420) has the molecular formula C50H44BN2OS and a molecular weight of 731.79 g/mol.

Molecular Properties

Compound NameCID 174133420
PubChem CID174133420
Molecular FormulaC50H44BN2OS
Molecular Weight731.79 g/mol
Exact Mass731.33
IUPAC Name—
SMILESCc1cc2c(cc1N1c3cc4c(oc5ccccc54)c(-c4cccc5c4Nc4ccccc4C5(C)C)c3[B]c3c1sc1ccccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C50H44BN2OS/c1-28-25-35-36(49(4,5)24-23-48(35,2)3)27-38(28)53-39-26-32-29-15-8-12-21-40(29)54-46(32)42(44(39)51-43-30-16-9-13-22-41(30)55-47(43)53)31-17-14-19-34-45(31)52-37-20-11-10-18-33(37)50(34,6)7/h8-22,25-27,52H,23-24H2,1-7H3
InChIKeyCXCYHCRHNRWGEB-UHFFFAOYSA-N
XLogP12.95
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.79
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174152065
CID 174152065
16-dibenzofuran-4-yl-5,5,12,12,19,26,26,33,33-nonamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 167392727
CID 174017766
CID 174017766
CID 174018267
CID 174018267
CID 174015783
CID 174015783
CID 174017433
CID 174017433
CID 174015799
CID 174015799
26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene
CID 174130190
CID 174017437
CID 174017437
CID 174016248
CID 174016248
11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene
CID 174141164
7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene
CID 174129625

Frequently Asked Questions

What is the IUPAC name of CID 174133420?
The IUPAC name of CID 174133420 (CID 174133420) is not available.
What is the SMILES notation for CID 174133420?
The canonical SMILES for CID 174133420 is Cc1cc2c(cc1N1c3cc4c(oc5ccccc54)c(-c4cccc5c4Nc4ccccc4C5(C)C)c3[B]c3c1sc1ccccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174133420?
The InChIKey is CXCYHCRHNRWGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BN2OS/c1-28-25-35-36(49(4,5)24-23-48(35,2)3)27-38(28)53-39-26-32-29-15-8-12-21-40(29)54-46(32)42(44(39)51-43-30-16-9-13-22-41(30)55-47(43)53)31-17-14-19-34-45(31)52-37-20-11-10-18-33(37)50(34,6)7/h8-22,25-27,52H,23-24H2,1-7H3.
What are the key properties of CID 174133420?
CID 174133420 has a molecular weight of 731.79 g/mol, XLogP of 12.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133420 is sourced from PubChem (CID 174133420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).