12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene

C48H31BN2O — CID 170540961

IUPAC12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4Oc5ccccc5-c5c4c3cc3c4ccccc4n(-c4ccccc4)c53)cc2)cc1
InChIInChI=1S/C48H31BN2O/c1-4-14-32(15-5-1)34-24-27-37(28-25-34)50-43-29-26-35(33-16-6-2-7-17-33)30-41(43)49-47-44(50)31-40-38-20-10-12-22-42(38)51(36-18-8-3-9-19-36)48(40)46(47)39-21-11-13-23-45(39)52-49/h1-31H
InChIKeyRHXYXCUMLPBFAF-UHFFFAOYSA-N
MW662.60 g/mol
LogP11.07
Rot. Bonds4

About 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene

12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene (PubChem CID 170540961) has the molecular formula C48H31BN2O and a molecular weight of 662.60 g/mol. Its IUPAC name is 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene.

Molecular Properties

Compound Name12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene
PubChem CID170540961
Molecular FormulaC48H31BN2O
Molecular Weight662.60 g/mol
Exact Mass662.25
IUPAC Name12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4Oc5ccccc5-c5c4c3cc3c4ccccc4n(-c4ccccc4)c53)cc2)cc1
InChIInChI=1S/C48H31BN2O/c1-4-14-32(15-5-1)34-24-27-37(28-25-34)50-43-29-26-35(33-16-6-2-7-17-33)30-41(43)49-47-44(50)31-40-38-20-10-12-22-42(38)51(36-18-8-3-9-19-36)48(40)46(47)39-21-11-13-23-45(39)52-49/h1-31H
InChIKeyRHXYXCUMLPBFAF-UHFFFAOYSA-N
XLogP11.07
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene with MolForge

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Related Compounds

31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene
CID 170540984
4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
CID 170540952
13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene
CID 170541032
11-(9-phenylcarbazol-1-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 164936300
4,18-ditert-butyl-11-(9-phenylcarbazol-1-yl)-8,14-bis(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-nonaene
CID 164936352
24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene
CID 156680741
[4-(11-carbazol-9-yl-4,14-diphenyl-18-triphenylsilyl-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-8-yl)phenyl]-triphenylsilane
CID 168784162
9-[4-[11-(2-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole
CID 177103633
26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene
CID 171599789
36-carbazol-9-yl-3,23,29-triphenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176832044
24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155618016
30,36-di(carbazol-9-yl)-5,23-diphenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176831898

Frequently Asked Questions

What is the IUPAC name of 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene?
The IUPAC name of 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene (CID 170540961) is 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene.
What is the SMILES notation for 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene?
The canonical SMILES for 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4Oc5ccccc5-c5c4c3cc3c4ccccc4n(-c4ccccc4)c53)cc2)cc1.
What is the InChIKey of 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene?
The InChIKey is RHXYXCUMLPBFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BN2O/c1-4-14-32(15-5-1)34-24-27-37(28-25-34)50-43-29-26-35(33-16-6-2-7-17-33)30-41(43)49-47-44(50)31-40-38-20-10-12-22-42(38)51(36-18-8-3-9-19-36)48(40)46(47)39-21-11-13-23-45(39)52-49/h1-31H.
What are the key properties of 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene?
12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene has a molecular weight of 662.60 g/mol, XLogP of 11.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene is sourced from PubChem (CID 170540961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).