16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene

C49H45BN2 — CID 174135827

IUPAC16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene
SMILESCCCCc1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N1c3c-2cccc3C2(C)CCCCC12C
InChIInChI=1S/C49H45BN2/c1-4-5-18-33-31-37-36-23-16-25-39-45(36)52(48(3)30-15-14-29-47(39,48)2)50-41-27-17-26-40-46(41)51(43(32-33)44(37)50)42-28-13-12-24-38(42)49(40,34-19-8-6-9-20-34)35-21-10-7-11-22-35/h6-13,16-17,19-28,31-32H,4-5,14-15,18,29-30H2,1-3H3
InChIKeyJXAIOFWSCLULLF-UHFFFAOYSA-N
MW672.73 g/mol
LogP10.71
Rot. Bonds5

About 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene

16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene (PubChem CID 174135827) has the molecular formula C49H45BN2 and a molecular weight of 672.73 g/mol. Its IUPAC name is 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene.

Molecular Properties

Compound Name16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene
PubChem CID174135827
Molecular FormulaC49H45BN2
Molecular Weight672.73 g/mol
Exact Mass672.37
IUPAC Name16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene
SMILESCCCCc1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N1c3c-2cccc3C2(C)CCCCC12C
InChIInChI=1S/C49H45BN2/c1-4-5-18-33-31-37-36-23-16-25-39-45(36)52(48(3)30-15-14-29-47(39,48)2)50-41-27-17-26-40-46(41)51(43(32-33)44(37)50)42-28-13-12-24-38(42)49(40,34-19-8-6-9-20-34)35-21-10-7-11-22-35/h6-13,16-17,19-28,31-32H,4-5,14-15,18,29-30H2,1-3H3
InChIKeyJXAIOFWSCLULLF-UHFFFAOYSA-N
XLogP10.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene with MolForge

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Related Compounds

11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol
CID 174132296
36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene
CID 174142896
11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene
CID 174130661
N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine
CID 174135882
16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
CID 174123393
19-(4-butyl-2-phenylphenyl)-3,8,24,24,27,27-hexamethyl-16-phenyl-31-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21,23(28),29-decaene
CID 174135740
11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]
CID 174126479
16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene
CID 174136448
11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene
CID 174140343
17-methyl-27,27-diphenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174017831
28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene
CID 174134086
6,6,9,9,25,25-hexamethyl-15-pentyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174017012

Frequently Asked Questions

What is the IUPAC name of 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene?
The IUPAC name of 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene (CID 174135827) is 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene.
What is the SMILES notation for 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene?
The canonical SMILES for 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene is CCCCc1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N1c3c-2cccc3C2(C)CCCCC12C.
What is the InChIKey of 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene?
The InChIKey is JXAIOFWSCLULLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45BN2/c1-4-5-18-33-31-37-36-23-16-25-39-45(36)52(48(3)30-15-14-29-47(39,48)2)50-41-27-17-26-40-46(41)51(43(32-33)44(37)50)42-28-13-12-24-38(42)49(40,34-19-8-6-9-20-34)35-21-10-7-11-22-35/h6-13,16-17,19-28,31-32H,4-5,14-15,18,29-30H2,1-3H3.
What are the key properties of 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene?
16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene has a molecular weight of 672.73 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene is sourced from PubChem (CID 174135827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).