11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene

C54H33BN2O2 — CID 171728972

IUPAC11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
SMILESc1ccc(-c2c(N3c4cccc5c4B(c4oc6ccccc6c4N5c4ccc5ccccc5c4-c4ccccc4)c4c3oc3ccccc43)ccc3ccccc23)cc1
InChIInChI=1S/C54H33BN2O2/c1-3-18-36(19-4-1)48-38-22-9-7-16-34(38)30-32-42(48)56-44-26-15-27-45-51(44)55(53-52(56)41-25-12-14-29-47(41)58-53)50-40-24-11-13-28-46(40)59-54(50)57(45)43-33-31-35-17-8-10-23-39(35)49(43)37-20-5-2-6-21-37/h1-33H
InChIKeyBZZUWALEAPULMF-UHFFFAOYSA-N
MW752.68 g/mol
LogP12.90
Rot. Bonds4

About 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene

11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene (PubChem CID 171728972) has the molecular formula C54H33BN2O2 and a molecular weight of 752.68 g/mol. Its IUPAC name is 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene.

Molecular Properties

Compound Name11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
PubChem CID171728972
Molecular FormulaC54H33BN2O2
Molecular Weight752.68 g/mol
Exact Mass752.26
IUPAC Name11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
SMILESc1ccc(-c2c(N3c4cccc5c4B(c4oc6ccccc6c4N5c4ccc5ccccc5c4-c4ccccc4)c4c3oc3ccccc43)ccc3ccccc23)cc1
InChIInChI=1S/C54H33BN2O2/c1-3-18-36(19-4-1)48-38-22-9-7-16-34(38)30-32-42(48)56-44-26-15-27-45-51(44)55(53-52(56)41-25-12-14-29-47(41)58-53)50-40-24-11-13-28-46(40)59-54(50)57(45)43-33-31-35-17-8-10-23-39(35)49(43)37-20-5-2-6-21-37/h1-33H
InChIKeyBZZUWALEAPULMF-UHFFFAOYSA-N
XLogP12.90
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.68
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene with MolForge

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Related Compounds

22-phenyl-9,30-dioxa-11,22-diaza-1-boranonacyclo[16.13.2.02,10.03,8.011,33.012,17.021,32.023,31.024,29]tritriaconta-2(10),3,5,7,12,14,16,18(33),19,21(32),23(31),24,26,28-tetradecaene
CID 161198326
17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
CID 158530465
17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene
CID 171470488
21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene
CID 158046355
11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene
CID 160997119
18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene
CID 168794412
15,18,21,25,28,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 164791896
15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803572
N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine
CID 161465448
1-(1-phenylnaphthalen-2-yl)pyrrole-2,5-dione
CID 175194524
5,23-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
CID 171751214
7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
CID 171751196

Frequently Asked Questions

What is the IUPAC name of 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?
The IUPAC name of 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene (CID 171728972) is 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene.
What is the SMILES notation for 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?
The canonical SMILES for 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene is c1ccc(-c2c(N3c4cccc5c4B(c4oc6ccccc6c4N5c4ccc5ccccc5c4-c4ccccc4)c4c3oc3ccccc43)ccc3ccccc23)cc1.
What is the InChIKey of 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?
The InChIKey is BZZUWALEAPULMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BN2O2/c1-3-18-36(19-4-1)48-38-22-9-7-16-34(38)30-32-42(48)56-44-26-15-27-45-51(44)55(53-52(56)41-25-12-14-29-47(41)58-53)50-40-24-11-13-28-46(40)59-54(50)57(45)43-33-31-35-17-8-10-23-39(35)49(43)37-20-5-2-6-21-37/h1-33H.
What are the key properties of 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?
11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene has a molecular weight of 752.68 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene is sourced from PubChem (CID 171728972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).