CID 174152649

C54H40BN2OS2 — CID 174152649

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)[B]c1c(-c2cccc3c2[nH]c2c5ccccc5sc32)cc2c(oc3ccccc32)c1N4c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H40BN2OS2/c1-53(2)25-26-54(3,4)41-29-44-39(28-40(41)53)48-52(60-44)55-45-37(34-17-12-18-36-46(34)56-47-35-16-9-11-20-43(35)59-51(36)47)27-38-33-15-8-10-19-42(33)58-50(38)49(45)57(48)32-23-21-31(22-24-32)30-13-6-5-7-14-30/h5-24,27-29,56H,25-26H2,1-4H3
InChIKeyKRSNNRHIXYKAFZ-UHFFFAOYSA-N
MW807.87 g/mol
LogP14.77
Rot. Bonds3

About CID 174152649

CID 174152649 (PubChem CID 174152649) has the molecular formula C54H40BN2OS2 and a molecular weight of 807.87 g/mol.

Molecular Properties

Compound NameCID 174152649
PubChem CID174152649
Molecular FormulaC54H40BN2OS2
Molecular Weight807.87 g/mol
Exact Mass807.27
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)[B]c1c(-c2cccc3c2[nH]c2c5ccccc5sc32)cc2c(oc3ccccc32)c1N4c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H40BN2OS2/c1-53(2)25-26-54(3,4)41-29-44-39(28-40(41)53)48-52(60-44)55-45-37(34-17-12-18-36-46(34)56-47-35-16-9-11-20-43(35)59-51(36)47)27-38-33-15-8-10-19-42(33)58-50(38)49(45)57(48)32-23-21-31(22-24-32)30-13-6-5-7-14-30/h5-24,27-29,56H,25-26H2,1-4H3
InChIKeyKRSNNRHIXYKAFZ-UHFFFAOYSA-N
XLogP14.77
TPSA32.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.87
LogP ≤ 514.77
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 174017705
CID 174017705
34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene
CID 174130509
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
15,41-bis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene
CID 174131482
41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene
CID 174131480
CID 174017629
CID 174017629
15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene
CID 174132014
CID 174133697
CID 174133697
23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene
CID 174131720
7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene
CID 174132024
37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene
CID 174131538
CID 174015816
CID 174015816

Frequently Asked Questions

What is the IUPAC name of CID 174152649?
The IUPAC name of CID 174152649 (CID 174152649) is not available.
What is the SMILES notation for CID 174152649?
The canonical SMILES for CID 174152649 is CC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)[B]c1c(-c2cccc3c2[nH]c2c5ccccc5sc32)cc2c(oc3ccccc32)c1N4c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 174152649?
The InChIKey is KRSNNRHIXYKAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40BN2OS2/c1-53(2)25-26-54(3,4)41-29-44-39(28-40(41)53)48-52(60-44)55-45-37(34-17-12-18-36-46(34)56-47-35-16-9-11-20-43(35)59-51(36)47)27-38-33-15-8-10-19-42(33)58-50(38)49(45)57(48)32-23-21-31(22-24-32)30-13-6-5-7-14-30/h5-24,27-29,56H,25-26H2,1-4H3.
What are the key properties of CID 174152649?
CID 174152649 has a molecular weight of 807.87 g/mol, XLogP of 14.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174152649 is sourced from PubChem (CID 174152649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).