3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

C39H31BN2O3 — CID 164810652

IUPAC3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4c4oc5c6ccccc6n(-c6cccc7ccccc67)c5c34)cc2)OC1(C)C
InChIInChI=1S/C39H31BN2O3/c1-38(2)39(3,4)45-40(44-38)26-22-20-25(21-23-26)34-33-35-37(43-36(33)28-15-7-9-17-30(28)41-34)29-16-8-10-18-32(29)42(35)31-19-11-13-24-12-5-6-14-27(24)31/h5-23H,1-4H3
InChIKeyCCJYLLPWLJPXSM-UHFFFAOYSA-N
MW586.50 g/mol
LogP9.20
Rot. Bonds3

About 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (PubChem CID 164810652) has the molecular formula C39H31BN2O3 and a molecular weight of 586.50 g/mol. Its IUPAC name is 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

Molecular Properties

Compound Name3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
PubChem CID164810652
Molecular FormulaC39H31BN2O3
Molecular Weight586.50 g/mol
Exact Mass586.24
IUPAC Name3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4c4oc5c6ccccc6n(-c6cccc7ccccc67)c5c34)cc2)OC1(C)C
InChIInChI=1S/C39H31BN2O3/c1-38(2)39(3,4)45-40(44-38)26-22-20-25(21-23-26)34-33-35-37(43-36(33)28-15-7-9-17-30(28)41-34)29-16-8-10-18-32(29)42(35)31-19-11-13-24-12-5-6-14-27(24)31/h5-23H,1-4H3
InChIKeyCCJYLLPWLJPXSM-UHFFFAOYSA-N
XLogP9.20
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene with MolForge

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Related Compounds

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CID 148594239
2-phenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 149196459
2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
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14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 140784197
9-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]carbazole
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1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
CID 58322582
9-[6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]carbazole
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9-naphthalen-1-yl-N-phenyl-N-[4-(3-phenylquinoxalin-2-yl)phenyl]carbazol-3-amine
CID 59260051
9-(4,6-diphenyl-2-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 139270302
22-[4-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
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10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole
CID 140797012

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The IUPAC name of 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (CID 164810652) is 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.
What is the SMILES notation for 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The canonical SMILES for 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is CC1(C)OB(c2ccc(-c3nc4ccccc4c4oc5c6ccccc6n(-c6cccc7ccccc67)c5c34)cc2)OC1(C)C.
What is the InChIKey of 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The InChIKey is CCJYLLPWLJPXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31BN2O3/c1-38(2)39(3,4)45-40(44-38)26-22-20-25(21-23-26)34-33-35-37(43-36(33)28-15-7-9-17-30(28)41-34)29-16-8-10-18-32(29)42(35)31-19-11-13-24-12-5-6-14-27(24)31/h5-23H,1-4H3.
What are the key properties of 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene has a molecular weight of 586.50 g/mol, XLogP of 9.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-20-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is sourced from PubChem (CID 164810652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).