N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine

C55H39BN2O2 — CID 140856082

IUPACN-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
SMILESCC1(C)c2ccccc2Oc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3cccc5c3B4c3c(ccc4ccccc34)N5c3ccccc3)cc21
InChIInChI=1S/C55H39BN2O2/c1-55(2)44-20-11-12-22-49(44)59-50-33-30-41(34-45(50)55)57(40-27-24-37(25-28-40)36-14-5-3-6-15-36)42-29-31-46-52(35-42)60-51-23-13-21-47-54(51)56(46)53-43-19-10-9-16-38(43)26-32-48(53)58(47)39-17-7-4-8-18-39/h3-35H,1-2H3
InChIKeyFHORYTWASRAIHE-UHFFFAOYSA-N
MW770.74 g/mol
LogP12.81
Rot. Bonds5

About N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine

N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine (PubChem CID 140856082) has the molecular formula C55H39BN2O2 and a molecular weight of 770.74 g/mol. Its IUPAC name is N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine.

Molecular Properties

Compound NameN-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
PubChem CID140856082
Molecular FormulaC55H39BN2O2
Molecular Weight770.74 g/mol
Exact Mass770.31
IUPAC NameN-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
SMILESCC1(C)c2ccccc2Oc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3cccc5c3B4c3c(ccc4ccccc34)N5c3ccccc3)cc21
InChIInChI=1S/C55H39BN2O2/c1-55(2)44-20-11-12-22-49(44)59-50-33-30-41(34-45(50)55)57(40-27-24-37(25-28-40)36-14-5-3-6-15-36)42-29-31-46-52(35-42)60-51-23-13-21-47-54(51)56(46)53-43-19-10-9-16-38(43)26-32-48(53)58(47)39-17-7-4-8-18-39/h3-35H,1-2H3
InChIKeyFHORYTWASRAIHE-UHFFFAOYSA-N
XLogP12.81
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.74
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine with MolForge

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Related Compounds

N-(9,9-dimethylxanthen-3-yl)-N,14-diphenyl-8-oxa-14-aza-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;N-(9,9-dimethylxanthen-2-yl)-14-phenyl-N-(4-phenylphenyl)-8-oxa-14-aza-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;12-phenyl-N,N-bis(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
CID 163565983
5-N-(9,9-dimethylxanthen-3-yl)-5-N,17-N,17-N,14-tetraphenyl-8-oxa-14-aza-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-5,17-diamine;5-N-(9,9-dimethylxanthen-2-yl)-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-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-5,17-diamine;17-N,17-N,14-triphenyl-5-N,5-N-bis(4-phenylphenyl)-8-oxa-14-aza-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-5,17-diamine;17-N,17-N,14-triphenyl-5-N-(9-phenylcarbazol-3-yl)-5-N-(4-phenylphenyl)-8-oxa-14-aza-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-5,17-diamine
CID 163883169
N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
CID 140855949
N-(9,9-dimethylxanthen-3-yl)-N,14-diphenyl-8-oxa-14-aza-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
CID 140855966
5,5-dimethyl-N,N-diphenyl-24-[4-(N-phenylanilino)phenyl]-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,21-triphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine;28,28-dimethyl-N,N,12-triphenyl-18-oxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine;5,5-dimethyl-N,N,24-triphenyl-21-(3-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine
CID 161077714
28,28-dimethyl-12-naphthalen-2-yl-N,N-diphenyl-18-oxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine
CID 152978912
5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-triphenyl-8-oxa-14-aza-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-5,17-diamine
CID 144879148
N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine
CID 140927453
N-dibenzofuran-2-yl-16-phenyl-N-(4-phenylphenyl)-22-oxa-16-aza-1-boraheptacyclo[15.11.1.02,15.03,8.09,14.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23(28),24,26-tridecaen-25-amine;5-N-(9,9-dimethylxanthen-3-yl)-5-N,17-N,17-N,14-tetraphenyl-8-oxa-14-aza-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-5,17-diamine;5-N-(9,9-dimethylxanthen-2-yl)-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-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-5,17-diamine;16-phenyl-N,N-bis(4-phenylphenyl)-22-oxa-16-aza-1-boraheptacyclo[15.11.1.02,15.03,8.09,14.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23(28),24,26-tridecaen-25-amine;17-N,17-N,14-triphenyl-5-N,5-N-bis(4-phenylphenyl)-8-oxa-14-aza-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-5,17-diamine;17-N,17-N,14-triphenyl-5-N-(9-phenylcarbazol-3-yl)-5-N-(4-phenylphenyl)-8-oxa-14-aza-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-5,17-diamine
CID 160649654
25-tert-butyl-21-(4-tert-butylphenyl)-5,5-dimethyl-N,N,15-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;5,5-dimethyl-8-N,8-N,24-N,24-N,15,21-hexakis-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-8-N,8-N,24-N,24-N,15-pentakis-phenyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,15,21-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine;28,28-dimethyl-N,N,12,18-tetraphenyl-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine;5,5-dimethyl-N,N,15,24-tetraphenyl-21-(3-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,15,25-tetraphenyl-21-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;28,28-dimethyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),22(27),23,25,30-tetradecaen-25-amine
CID 159337494
N,14-diphenyl-N-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8-oxa-14-aza-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
CID 140856035
5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-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-5,17-diamine
CID 140856036

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine?
The IUPAC name of N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine (CID 140856082) is N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine.
What is the SMILES notation for N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine?
The canonical SMILES for N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine is CC1(C)c2ccccc2Oc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3cccc5c3B4c3c(ccc4ccccc34)N5c3ccccc3)cc21.
What is the InChIKey of N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine?
The InChIKey is FHORYTWASRAIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39BN2O2/c1-55(2)44-20-11-12-22-49(44)59-50-33-30-41(34-45(50)55)57(40-27-24-37(25-28-40)36-14-5-3-6-15-36)42-29-31-46-52(35-42)60-51-23-13-21-47-54(51)56(46)53-43-19-10-9-16-38(43)26-32-48(53)58(47)39-17-7-4-8-18-39/h3-35H,1-2H3.
What are the key properties of N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine?
N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine has a molecular weight of 770.74 g/mol, XLogP of 12.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine is sourced from PubChem (CID 140856082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).