27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene

C42H22B2O2 — CID 174047655

IUPAC27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene
SMILESc1ccc2c(c1)Oc1cc3c4c5c1B2c1cccc2c(-c6cccc7ccccc67)c6cccc(c6c-5c12)B4c1ccccc1O3
InChIInChI=1S/C42H22B2O2/c1-2-12-24-23(10-1)11-7-13-25(24)36-26-14-8-18-30-37(26)39-38-27(36)15-9-19-31(38)44-29-17-4-6-21-33(29)46-35-22-34-41(40(39)42(35)44)43(30)28-16-3-5-20-32(28)45-34/h1-22H
InChIKeyAJHTXXJINLDYNJ-UHFFFAOYSA-N
MW580.26 g/mol
LogP6.35
Rot. Bonds1

About 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene

27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene (PubChem CID 174047655) has the molecular formula C42H22B2O2 and a molecular weight of 580.26 g/mol. Its IUPAC name is 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene.

Molecular Properties

Compound Name27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene
PubChem CID174047655
Molecular FormulaC42H22B2O2
Molecular Weight580.26 g/mol
Exact Mass580.18
IUPAC Name27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene
SMILESc1ccc2c(c1)Oc1cc3c4c5c1B2c1cccc2c(-c6cccc7ccccc67)c6cccc(c6c-5c12)B4c1ccccc1O3
InChIInChI=1S/C42H22B2O2/c1-2-12-24-23(10-1)11-7-13-25(24)36-26-14-8-18-30-37(26)39-38-27(36)15-9-19-31(38)44-29-17-4-6-21-33(29)46-35-22-34-41(40(39)42(35)44)43(30)28-16-3-5-20-32(28)45-34/h1-22H
InChIKeyAJHTXXJINLDYNJ-UHFFFAOYSA-N
XLogP6.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.26
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene with MolForge

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Related Compounds

2-[3-[3-(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-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 153293342
11-[2-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-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-nonaene
CID 154590860
12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-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-nonaene
CID 165160530
12,26,38,52-tetraoxa-19,45-diboratridecacyclo[35.15.1.111,19.02,35.03,8.09,28.013,18.020,25.029,34.039,44.045,53.046,51.027,54]tetrapentaconta-1,3,5,7,9,11(54),13,15,17,20,22,24,27,29,31,33,35,37(53),39,41,43,46,48,50-tetracosaene
CID 164748142
1,9,10-trinaphthalen-1-ylanthracene
CID 58322859
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-(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
15,21,34,40-tetraoxa-1,8-diboradodecacyclo[33.11.1.18,16.02,33.04,31.05,24.07,22.09,14.025,30.039,47.041,46.020,48]octatetraconta-2,4(31),5(24),6,9,11,13,16(48),17,19,22,25,27,29,32,35,37,39(47),41,43,45-henicosaene
CID 163600855
4-[2-[10-(4-phenylphenyl)anthracen-9-yl]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-nonaene
CID 154590975
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

Frequently Asked Questions

What is the IUPAC name of 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene?
The IUPAC name of 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene (CID 174047655) is 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene.
What is the SMILES notation for 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene?
The canonical SMILES for 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene is c1ccc2c(c1)Oc1cc3c4c5c1B2c1cccc2c(-c6cccc7ccccc67)c6cccc(c6c-5c12)B4c1ccccc1O3.
What is the InChIKey of 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene?
The InChIKey is AJHTXXJINLDYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22B2O2/c1-2-12-24-23(10-1)11-7-13-25(24)36-26-14-8-18-30-37(26)39-38-27(36)15-9-19-31(38)44-29-17-4-6-21-33(29)46-35-22-34-41(40(39)42(35)44)43(30)28-16-3-5-20-32(28)45-34/h1-22H.
What are the key properties of 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene?
27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene has a molecular weight of 580.26 g/mol, XLogP of 6.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27-naphthalen-1-yl-10,14-dioxa-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene is sourced from PubChem (CID 174047655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).