8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene

C41H27BN2 — CID 157075050

IUPAC8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
SMILESCc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3ccc4ccccc4c3)-c3cc(-c4ccccc4)ccc3N12
InChIInChI=1S/C41H27BN2/c1-26-17-21-36-34(23-26)32-13-7-15-38-40(32)42-41-33(35-25-30(19-22-37(35)44(36)42)27-9-3-2-4-10-27)14-8-16-39(41)43(38)31-20-18-28-11-5-6-12-29(28)24-31/h2-25H,1H3
InChIKeyFCEPIWXPTOLWSD-UHFFFAOYSA-N
MW558.49 g/mol
LogP9.50
Rot. Bonds2

About 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene

8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene (PubChem CID 157075050) has the molecular formula C41H27BN2 and a molecular weight of 558.49 g/mol. Its IUPAC name is 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene.

Molecular Properties

Compound Name8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
PubChem CID157075050
Molecular FormulaC41H27BN2
Molecular Weight558.49 g/mol
Exact Mass558.23
IUPAC Name8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
SMILESCc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3ccc4ccccc4c3)-c3cc(-c4ccccc4)ccc3N12
InChIInChI=1S/C41H27BN2/c1-26-17-21-36-34(23-26)32-13-7-15-38-40(32)42-41-33(35-25-30(19-22-37(35)44(36)42)27-9-3-2-4-10-27)14-8-16-39(41)43(38)31-20-18-28-11-5-6-12-29(28)24-31/h2-25H,1H3
InChIKeyFCEPIWXPTOLWSD-UHFFFAOYSA-N
XLogP9.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene with MolForge

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Related Compounds

8-methyl-16-phenyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
CID 157358709
27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
CID 161330037
4-(4-bromophenyl)-8-naphthalen-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532980
6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
CID 142543632
14-naphthalen-2-yl-10-(4-triphenylen-2-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 121400683
10-[14-(9,9-dimethylfluoren-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-naphthalen-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-[14-(9,9-dimethylfluoren-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-[14-(9,9-dimethylfluoren-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-(3-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 158973199
10-(4-methylphenyl)-2-naphthalen-2-yl-7-phenyl-9H-acridine
CID 58556165
8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
CID 157358708
5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069786
4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 166011824
8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene
CID 166527838
N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
CID 157394491

Frequently Asked Questions

What is the IUPAC name of 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene?
The IUPAC name of 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene (CID 157075050) is 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene.
What is the SMILES notation for 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene?
The canonical SMILES for 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene is Cc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3ccc4ccccc4c3)-c3cc(-c4ccccc4)ccc3N12.
What is the InChIKey of 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene?
The InChIKey is FCEPIWXPTOLWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27BN2/c1-26-17-21-36-34(23-26)32-13-7-15-38-40(32)42-41-33(35-25-30(19-22-37(35)44(36)42)27-9-3-2-4-10-27)14-8-16-39(41)43(38)31-20-18-28-11-5-6-12-29(28)24-31/h2-25H,1H3.
What are the key properties of 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene?
8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene has a molecular weight of 558.49 g/mol, XLogP of 9.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene is sourced from PubChem (CID 157075050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).