15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine

C47H31BN2O2 — CID 149034665

IUPAC15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine
SMILESCc1cc2c3c(c1)Oc1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc3c4ccccc4n(-c4ccccc4)c3cc1O2
InChIInChI=1S/C47H31BN2O2/c1-30-25-43-47-44(26-30)52-45-29-40(49(31-15-5-2-6-16-31)32-17-7-3-8-18-32)34-21-11-12-23-36(34)46(45)48(47)38-27-37-35-22-13-14-24-39(35)50(33-19-9-4-10-20-33)41(37)28-42(38)51-43/h2-29H,1H3
InChIKeyQGJXITCEERADBQ-UHFFFAOYSA-N
MW666.59 g/mol
LogP10.44
Rot. Bonds4

About 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine

15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine (PubChem CID 149034665) has the molecular formula C47H31BN2O2 and a molecular weight of 666.59 g/mol. Its IUPAC name is 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine.

Molecular Properties

Compound Name15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine
PubChem CID149034665
Molecular FormulaC47H31BN2O2
Molecular Weight666.59 g/mol
Exact Mass666.25
IUPAC Name15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine
SMILESCc1cc2c3c(c1)Oc1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc3c4ccccc4n(-c4ccccc4)c3cc1O2
InChIInChI=1S/C47H31BN2O2/c1-30-25-43-47-44(26-30)52-45-29-40(49(31-15-5-2-6-16-31)32-17-7-3-8-18-32)34-21-11-12-23-36(34)46(45)48(47)38-27-37-35-22-13-14-24-39(35)50(33-19-9-4-10-20-33)41(37)28-42(38)51-43/h2-29H,1H3
InChIKeyQGJXITCEERADBQ-UHFFFAOYSA-N
XLogP10.44
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine with MolForge

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Related Compounds

23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine
CID 147807522
9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
CID 153312277
11,18,25-triphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144878752
18-(4-carbazol-9-ylphenyl)-11,25-diphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144879554
8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine
CID 144879229
15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine
CID 146800947
23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine
CID 149310435
15-methyl-N,N,12,22-tetraphenyl-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-9-amine
CID 153312339
N,N-diphenyl-5,17-bis(9-phenylcarbazol-3-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 153317209
N,N,12,18,22-pentakis-phenyl-15-trimethylsilyl-12,18,22-triaza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine
CID 153156276
N,N,18-triphenyl-12-oxa-18-aza-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-9-amine
CID 148670906
N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
CID 144879620

Frequently Asked Questions

What is the IUPAC name of 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine?
The IUPAC name of 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine (CID 149034665) is 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine.
What is the SMILES notation for 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine?
The canonical SMILES for 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine is Cc1cc2c3c(c1)Oc1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc3c4ccccc4n(-c4ccccc4)c3cc1O2.
What is the InChIKey of 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine?
The InChIKey is QGJXITCEERADBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31BN2O2/c1-30-25-43-47-44(26-30)52-45-29-40(49(31-15-5-2-6-16-31)32-17-7-3-8-18-32)34-21-11-12-23-36(34)46(45)48(47)38-27-37-35-22-13-14-24-39(35)50(33-19-9-4-10-20-33)41(37)28-42(38)51-43/h2-29H,1H3.
What are the key properties of 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine?
15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine has a molecular weight of 666.59 g/mol, XLogP of 10.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine is sourced from PubChem (CID 149034665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).