28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine

C42H32BNO2S — CID 171750850

IUPAC28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2cc(C)ccc2O3)sc2c3c(ccc25)CCC3)cc1
InChIInChI=1S/C42H32BNO2S/c1-24-7-13-28(14-8-24)44(29-15-9-25(2)10-16-29)30-20-38-41-39(21-30)46-37-22-33-32-17-12-27-5-4-6-31(27)42(32)47-40(33)23-35(37)43(41)34-19-26(3)11-18-36(34)45-38/h7-23H,4-6H2,1-3H3
InChIKeyIUOHRVLBGBDBPK-UHFFFAOYSA-N
MW625.60 g/mol
LogP9.67
Rot. Bonds3

About 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine

28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine (PubChem CID 171750850) has the molecular formula C42H32BNO2S and a molecular weight of 625.60 g/mol. Its IUPAC name is 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine.

Molecular Properties

Compound Name28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine
PubChem CID171750850
Molecular FormulaC42H32BNO2S
Molecular Weight625.60 g/mol
Exact Mass625.22
IUPAC Name28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2cc(C)ccc2O3)sc2c3c(ccc25)CCC3)cc1
InChIInChI=1S/C42H32BNO2S/c1-24-7-13-28(14-8-24)44(29-15-9-25(2)10-16-29)30-20-38-41-39(21-30)46-37-22-33-32-17-12-27-5-4-6-31(27)42(32)47-40(33)23-35(37)43(41)34-19-26(3)11-18-36(34)45-38/h7-23H,4-6H2,1-3H3
InChIKeyIUOHRVLBGBDBPK-UHFFFAOYSA-N
XLogP9.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.60
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine with MolForge

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Related Compounds

5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine
CID 171750815
28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine
CID 171750921
25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine
CID 171448619
5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-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-5,17-diamine
CID 144878790
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
N,N-bis(4-methylphenyl)-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-15-amine
CID 144879635
6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-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-dodecaene-4,18-diamine
CID 171448632
N,N-bis(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;9-[17-(3,6-dimethylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole;4,18-di(propan-2-yl)-N,N-bis(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 158320322
17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 158320324
5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene
CID 171750917
4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 174149342
28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
CID 171750825

Frequently Asked Questions

What is the IUPAC name of 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine?
The IUPAC name of 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine (CID 171750850) is 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine.
What is the SMILES notation for 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine?
The canonical SMILES for 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2cc(C)ccc2O3)sc2c3c(ccc25)CCC3)cc1.
What is the InChIKey of 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine?
The InChIKey is IUOHRVLBGBDBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32BNO2S/c1-24-7-13-28(14-8-24)44(29-15-9-25(2)10-16-29)30-20-38-41-39(21-30)46-37-22-33-32-17-12-27-5-4-6-31(27)42(32)47-40(33)23-35(37)43(41)34-19-26(3)11-18-36(34)45-38/h7-23H,4-6H2,1-3H3.
What are the key properties of 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine?
28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine has a molecular weight of 625.60 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-methyl-N,N-bis(4-methylphenyl)-18,24-dioxa-5-thia-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine is sourced from PubChem (CID 171750850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).