26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene

C37H25BN2O — CID 174123065

IUPAC26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3N(c1ccccc1)c1cc3oc4ccccc4c3cc1-2
InChIInChI=1S/C37H25BN2O/c1-24-20-30-28-22-29-27-16-8-11-19-35(27)41-36(29)23-33(28)40(26-14-6-3-7-15-26)38-31-17-9-10-18-32(31)39(34(21-24)37(30)38)25-12-4-2-5-13-25/h2-23H,1H3
InChIKeyANVKBOYRCOFLOT-UHFFFAOYSA-N
MW524.43 g/mol
LogP8.60
Rot. Bonds2

About 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene

26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene (PubChem CID 174123065) has the molecular formula C37H25BN2O and a molecular weight of 524.43 g/mol. Its IUPAC name is 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene.

Molecular Properties

Compound Name26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene
PubChem CID174123065
Molecular FormulaC37H25BN2O
Molecular Weight524.43 g/mol
Exact Mass524.21
IUPAC Name26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3N(c1ccccc1)c1cc3oc4ccccc4c3cc1-2
InChIInChI=1S/C37H25BN2O/c1-24-20-30-28-22-29-27-16-8-11-19-35(27)41-36(29)23-33(28)40(26-14-6-3-7-15-26)38-31-17-9-10-18-32(31)39(34(21-24)37(30)38)25-12-4-2-5-13-25/h2-23H,1H3
InChIKeyANVKBOYRCOFLOT-UHFFFAOYSA-N
XLogP8.60
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene with MolForge

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Related Compounds

23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
CID 174123440
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123443
33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]
CID 174124292
18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
CID 174134336
N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174142845
33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene
CID 174126300
20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene
CID 174123919
17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dioxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
CID 174130454
19-butyl-15,23-bis(4-butylphenyl)-26-methyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaene
CID 174134913
8,11,20-triphenyl-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 174016852
4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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 171728747
3,3,20,20-tetramethyl-27-phenyl-37-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene
CID 174140052

Frequently Asked Questions

What is the IUPAC name of 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene?
The IUPAC name of 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene (CID 174123065) is 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene.
What is the SMILES notation for 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene?
The canonical SMILES for 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene is Cc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3N(c1ccccc1)c1cc3oc4ccccc4c3cc1-2.
What is the InChIKey of 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene?
The InChIKey is ANVKBOYRCOFLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BN2O/c1-24-20-30-28-22-29-27-16-8-11-19-35(27)41-36(29)23-33(28)40(26-14-6-3-7-15-26)38-31-17-9-10-18-32(31)39(34(21-24)37(30)38)25-12-4-2-5-13-25/h2-23H,1H3.
What are the key properties of 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene?
26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene has a molecular weight of 524.43 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene is sourced from PubChem (CID 174123065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).