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

C49H49BN2O — CID 174134913

IUPAC19-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
SMILESCCCCc1ccc(N2B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4)c4cc(C)cc(c43)-c3ccc4c(oc5ccccc54)c32)cc1
InChIInChI=1S/C49H49BN2O/c1-5-8-13-34-18-23-37(24-19-34)51-44-29-22-36(15-10-7-3)32-43(44)50-47-42(30-33(4)31-45(47)51)40-27-28-41-39-16-11-12-17-46(39)53-49(41)48(40)52(50)38-25-20-35(21-26-38)14-9-6-2/h11-12,16-32H,5-10,13-15H2,1-4H3
InChIKeyCUHCKRODXVBEAB-UHFFFAOYSA-N
MW692.76 g/mol
LogP12.63
Rot. Bonds11

About 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

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 (PubChem CID 174134913) has the molecular formula C49H49BN2O and a molecular weight of 692.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID174134913
Molecular FormulaC49H49BN2O
Molecular Weight692.76 g/mol
Exact Mass692.39
IUPAC Name19-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
SMILESCCCCc1ccc(N2B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4)c4cc(C)cc(c43)-c3ccc4c(oc5ccccc54)c32)cc1
InChIInChI=1S/C49H49BN2O/c1-5-8-13-34-18-23-37(24-19-34)51-44-29-22-36(15-10-7-3)32-43(44)50-47-42(30-33(4)31-45(47)51)40-27-28-41-39-16-11-12-17-46(39)53-49(41)48(40)52(50)38-25-20-35(21-26-38)14-9-6-2/h11-12,16-32H,5-10,13-15H2,1-4H3
InChIKeyCUHCKRODXVBEAB-UHFFFAOYSA-N
XLogP12.63
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-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-dodecaen-26-amine
CID 174142882
4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene
CID 174137482
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
18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
CID 174014791
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
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
26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
CID 174135485
17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene
CID 174128384
2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
CID 174142831
16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene
CID 174137433
34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene
CID 174124626
42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene
CID 174142554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(N2B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4)c4cc(C)cc(c43)-c3ccc4c(oc5ccccc54)c32)cc1.
What is the InChIKey of 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?
The InChIKey is CUHCKRODXVBEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49BN2O/c1-5-8-13-34-18-23-37(24-19-34)51-44-29-22-36(15-10-7-3)32-43(44)50-47-42(30-33(4)31-45(47)51)40-27-28-41-39-16-11-12-17-46(39)53-49(41)48(40)52(50)38-25-20-35(21-26-38)14-9-6-2/h11-12,16-32H,5-10,13-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 692.76 g/mol, XLogP of 12.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174134913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).