25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine

C45H36BNO3S — CID 171448838

IUPAC25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c(c4oc5ccccc5c24)B2c4sc5ccc(C(C)(C)C)cc5c4Oc4cc(C)cc(c42)O3)cc1
InChIInChI=1S/C45H36BNO3S/c1-25-11-16-29(17-12-25)47(30-18-13-26(2)14-19-30)33-24-37-41(43-39(33)31-9-7-8-10-34(31)49-43)46-40-35(48-37)21-27(3)22-36(40)50-42-32-23-28(45(4,5)6)15-20-38(32)51-44(42)46/h7-24H,1-6H3
InChIKeyRXYYJXHGXMOHRK-UHFFFAOYSA-N
MW681.67 g/mol
LogP11.22
Rot. Bonds3

About 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine

25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine (PubChem CID 171448838) has the molecular formula C45H36BNO3S and a molecular weight of 681.67 g/mol. Its IUPAC name is 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine.

Molecular Properties

Compound Name25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine
PubChem CID171448838
Molecular FormulaC45H36BNO3S
Molecular Weight681.67 g/mol
Exact Mass681.25
IUPAC Name25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c(c4oc5ccccc5c24)B2c4sc5ccc(C(C)(C)C)cc5c4Oc4cc(C)cc(c42)O3)cc1
InChIInChI=1S/C45H36BNO3S/c1-25-11-16-29(17-12-25)47(30-18-13-26(2)14-19-30)33-24-37-41(43-39(33)31-9-7-8-10-34(31)49-43)46-40-35(48-37)21-27(3)22-36(40)50-42-32-23-28(45(4,5)6)15-20-38(32)51-44(42)46/h7-24H,1-6H3
InChIKeyRXYYJXHGXMOHRK-UHFFFAOYSA-N
XLogP11.22
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.67
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine with MolForge

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Related Compounds

N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine
CID 174265950
25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine
CID 171448812
7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene
CID 157433188
5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 176626895
4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine
CID 174265696
7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine
CID 171448767
25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine
CID 176626650
1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine
CID 174265898
25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
CID 171448875
N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine
CID 174265684
25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine
CID 171449103
5,16-ditert-butyl-N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-11-amine
CID 158801339

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine?
The IUPAC name of 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine (CID 171448838) is 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine.
What is the SMILES notation for 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine?
The canonical SMILES for 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c(c4oc5ccccc5c24)B2c4sc5ccc(C(C)(C)C)cc5c4Oc4cc(C)cc(c42)O3)cc1.
What is the InChIKey of 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine?
The InChIKey is RXYYJXHGXMOHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36BNO3S/c1-25-11-16-29(17-12-25)47(30-18-13-26(2)14-19-30)33-24-37-41(43-39(33)31-9-7-8-10-34(31)49-43)46-40-35(48-37)21-27(3)22-36(40)50-42-32-23-28(45(4,5)6)15-20-38(32)51-44(42)46/h7-24H,1-6H3.
What are the key properties of 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine?
25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine has a molecular weight of 681.67 g/mol, XLogP of 11.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine is sourced from PubChem (CID 171448838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).