11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene

C42H28BN3 — CID 155614034

IUPAC11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene
SMILESc1ccc(N2B3c4c(cccc4-c4cc5c6ccccc6n(-c6ccccc6)c5cc4N3c3ccccc3)-c3ccccc32)cc1
InChIInChI=1S/C42H28BN3/c1-4-15-29(16-5-1)44-38-25-12-10-22-33(38)36-27-37-35-24-14-23-34-32-21-11-13-26-39(32)45(30-17-6-2-7-18-30)43(42(34)35)46(41(37)28-40(36)44)31-19-8-3-9-20-31/h1-28H
InChIKeyWTUOEIDUQLBDEY-UHFFFAOYSA-N
MW585.52 g/mol
LogP10.12
Rot. Bonds3

About 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene

11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene (PubChem CID 155614034) has the molecular formula C42H28BN3 and a molecular weight of 585.52 g/mol. Its IUPAC name is 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene.

Molecular Properties

Compound Name11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene
PubChem CID155614034
Molecular FormulaC42H28BN3
Molecular Weight585.52 g/mol
Exact Mass585.24
IUPAC Name11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene
SMILESc1ccc(N2B3c4c(cccc4-c4cc5c6ccccc6n(-c6ccccc6)c5cc4N3c3ccccc3)-c3ccccc32)cc1
InChIInChI=1S/C42H28BN3/c1-4-15-29(16-5-1)44-38-25-12-10-22-33(38)36-27-37-35-24-14-23-34-32-21-11-13-26-39(32)45(30-17-6-2-7-18-30)43(42(34)35)46(41(37)28-40(36)44)31-19-8-3-9-20-31/h1-28H
InChIKeyWTUOEIDUQLBDEY-UHFFFAOYSA-N
XLogP10.12
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene with MolForge

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Related Compounds

2-phenyl-11-(9-phenylcarbazol-3-yl)-20-triphenylen-2-yl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 155614127
5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene
CID 126699843
2,20-diphenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene
CID 155614093
28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
CID 140834998
2-carbazol-9-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 176837359
2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 142543618
14,24-diphenyl-14,24-diazahexacyclo[13.11.0.02,7.08,13.017,25.018,23]hexacosa-1(15),2,4,6,8,10,12,16,18,20,22,25-dodecaene
CID 118216147
33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
CID 140834870
bis(buta-1,3-diene);3-[9-(2-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 142314963
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
2,20-bis(4-tert-butylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene
CID 155614061
5-phenyl-11-[2-(3-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 164847706

Frequently Asked Questions

What is the IUPAC name of 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene?
The IUPAC name of 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene (CID 155614034) is 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene.
What is the SMILES notation for 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene?
The canonical SMILES for 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene is c1ccc(N2B3c4c(cccc4-c4cc5c6ccccc6n(-c6ccccc6)c5cc4N3c3ccccc3)-c3ccccc32)cc1.
What is the InChIKey of 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene?
The InChIKey is WTUOEIDUQLBDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28BN3/c1-4-15-29(16-5-1)44-38-25-12-10-22-33(38)36-27-37-35-24-14-23-34-32-21-11-13-26-39(32)45(30-17-6-2-7-18-30)43(42(34)35)46(41(37)28-40(36)44)31-19-8-3-9-20-31/h1-28H.
What are the key properties of 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene?
11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene has a molecular weight of 585.52 g/mol, XLogP of 10.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene is sourced from PubChem (CID 155614034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).