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

C36H26BNO2 — CID 144879635

IUPACN,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
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2ccc5ccccc5c2B4c2ccccc2O3)cc1
InChIInChI=1S/C36H26BNO2/c1-23-11-16-26(17-12-23)38(27-18-13-24(2)14-19-27)28-21-33-36-34(22-28)40-32-20-15-25-7-3-4-8-29(25)35(32)37(36)30-9-5-6-10-31(30)39-33/h3-22H,1-2H3
InChIKeyXPWFOVFBKZYOHO-UHFFFAOYSA-N
MW515.42 g/mol
LogP7.65
Rot. Bonds3

About 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

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 (PubChem CID 144879635) has the molecular formula C36H26BNO2 and a molecular weight of 515.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID144879635
Molecular FormulaC36H26BNO2
Molecular Weight515.42 g/mol
Exact Mass515.21
IUPAC NameN,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
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2ccc5ccccc5c2B4c2ccccc2O3)cc1
InChIInChI=1S/C36H26BNO2/c1-23-11-16-26(17-12-23)38(27-18-13-24(2)14-19-27)28-21-33-36-34(22-28)40-32-20-15-25-7-3-4-8-29(25)35(32)37(36)30-9-5-6-10-31(30)39-33/h3-22H,1-2H3
InChIKeyXPWFOVFBKZYOHO-UHFFFAOYSA-N
XLogP7.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 171728566
16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene
CID 123511899
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
10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
CID 123766763
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
9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine
CID 156680651
N-(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-4-yl)-N-phenyl-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-4-amine
CID 156761547
4,18-di(phenanthren-9-yl)-N,N-diphenyl-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 153317475
N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-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 156677052
N,N-bis(2,6-dimethylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 156666846
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
25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine
CID 171467607

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2ccc5ccccc5c2B4c2ccccc2O3)cc1.
What is the InChIKey of 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?
The InChIKey is XPWFOVFBKZYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BNO2/c1-23-11-16-26(17-12-23)38(27-18-13-24(2)14-19-27)28-21-33-36-34(22-28)40-32-20-15-25-7-3-4-8-29(25)35(32)37(36)30-9-5-6-10-31(30)39-33/h3-22H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 515.42 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144879635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).