19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene

C49H49BN2S — CID 174124116

IUPAC19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3N(c1ccc(C(C)(C)C)cc1)c1ccc3sc4ccccc4c3c1-2
InChIInChI=1S/C49H49BN2S/c1-30-27-37-44-40(25-26-43-45(44)36-13-11-12-14-42(36)53-43)52(35-22-17-32(18-23-35)48(5,6)7)50-38-29-33(49(8,9)10)19-24-39(38)51(41(28-30)46(37)50)34-20-15-31(16-21-34)47(2,3)4/h11-29H,1-10H3
InChIKeyFXPVRYIRXXHWHN-UHFFFAOYSA-N
MW708.82 g/mol
LogP12.96
Rot. Bonds2

About 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene

19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene (PubChem CID 174124116) has the molecular formula C49H49BN2S and a molecular weight of 708.82 g/mol. Its IUPAC name is 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene.

Molecular Properties

Compound Name19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene
PubChem CID174124116
Molecular FormulaC49H49BN2S
Molecular Weight708.82 g/mol
Exact Mass708.37
IUPAC Name19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3N(c1ccc(C(C)(C)C)cc1)c1ccc3sc4ccccc4c3c1-2
InChIInChI=1S/C49H49BN2S/c1-30-27-37-44-40(25-26-43-45(44)36-13-11-12-14-42(36)53-43)52(35-22-17-32(18-23-35)48(5,6)7)50-38-29-33(49(8,9)10)19-24-39(38)51(41(28-30)46(37)50)34-20-15-31(16-21-34)47(2,3)4/h11-29H,1-10H3
InChIKeyFXPVRYIRXXHWHN-UHFFFAOYSA-N
XLogP12.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene with MolForge

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Related Compounds

17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene
CID 174133194
23,30-ditert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-thia-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.04,13.06,11.021,26.028,32]dotriaconta-1(32),2(18),3(15),4,6(11),12,16,21(26),22,24,28,30-dodecaene
CID 174124201
17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-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 174128515
24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene
CID 174123453
N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine
CID 174132457
15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-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 174124711
4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174292658
23-tert-butyl-19,27-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-14-oxa-36-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.03,15.04,13.06,11.021,26.028,39.029,37.030,35]nonatriaconta-1(38),2(18),3(15),4,6(11),12,16,21(26),22,24,28(39),29(37),30,32,34-pentadecaene
CID 174128416
17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene
CID 174132546
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
CID 174123625
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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 170723944
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-11-thia-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 174123724

Frequently Asked Questions

What is the IUPAC name of 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene?
The IUPAC name of 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene (CID 174124116) is 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene.
What is the SMILES notation for 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene?
The canonical SMILES for 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3N(c1ccc(C(C)(C)C)cc1)c1ccc3sc4ccccc4c3c1-2.
What is the InChIKey of 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene?
The InChIKey is FXPVRYIRXXHWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49BN2S/c1-30-27-37-44-40(25-26-43-45(44)36-13-11-12-14-42(36)53-43)52(35-22-17-32(18-23-35)48(5,6)7)50-38-29-33(49(8,9)10)19-24-39(38)51(41(28-30)46(37)50)34-20-15-31(16-21-34)47(2,3)4/h11-29H,1-10H3.
What are the key properties of 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene?
19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene has a molecular weight of 708.82 g/mol, XLogP of 12.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene is sourced from PubChem (CID 174124116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).