29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol

Name: 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C84H50B2N2O5Se2 — CID 165044487

IUPAC29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol

SMILESOc1cc(Oc2ccccc2)c2c(c1)[se]c1ccccc12.c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3Oc3c2c(cc2[se]c5ccccc5c32)O4)cc1

InChIInChI=1S/C66H38B2N2O3Se.C18H12O2Se/c1-4-19-39(20-5-1)42-27-18-28-43(40-21-6-2-7-22-40)64(42)70-51-36-55-49(68-47-30-13-16-33-54(47)73-66-61-45-26-11-17-34-58(45)74-59(61)38-57(72-55)63(66)68)35-48(51)67-46-29-12-14-31-50(46)69(41-23-8-3-9-24-41)65-60-44-25-10-15-32-53(44)71-56(60)37-52(70)62(65)67;19-12-10-15(20-13-6-2-1-3-7-13)18-14-8-4-5-9-16(14)21-17(18)11-12/h1-38H;1-11,19H

InChIKeyOQZOISJIYLMNRJ-UHFFFAOYSA-N

MW1346.88 g/mol

LogP17.64

Rot. Bonds6

About 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol

29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol (PubChem CID 165044487) has the molecular formula C84H50B2N2O5Se2 and a molecular weight of 1346.88 g/mol. Its IUPAC name is 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol.

Molecular Properties

Compound Name	29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol
PubChem CID	165044487
Molecular Formula	C84H50B2N2O5Se2
Molecular Weight	1346.88 g/mol
Exact Mass	1348.22
IUPAC Name	29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol
SMILES	Oc1cc(Oc2ccccc2)c2c(c1)[se]c1ccccc12.c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3Oc3c2c(cc2[se]c5ccccc5c32)O4)cc1
InChI	InChI=1S/C66H38B2N2O3Se.C18H12O2Se/c1-4-19-39(20-5-1)42-27-18-28-43(40-21-6-2-7-22-40)64(42)70-51-36-55-49(68-47-30-13-16-33-54(47)73-66-61-45-26-11-17-34-58(45)74-59(61)38-57(72-55)63(66)68)35-48(51)67-46-29-12-14-31-50(46)69(41-23-8-3-9-24-41)65-60-44-25-10-15-32-53(44)71-56(60)37-52(70)62(65)67;19-12-10-15(20-13-6-2-1-3-7-13)18-14-8-4-5-9-16(14)21-17(18)11-12/h1-38H;1-11,19H
InChIKey	OQZOISJIYLMNRJ-UHFFFAOYSA-N
XLogP	17.64
TPSA	67.54 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.88
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Analyze 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol?

The IUPAC name of 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol (CID 165044487) is 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol.

What is the SMILES notation for 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol?

The canonical SMILES for 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol is Oc1cc(Oc2ccccc2)c2c(c1)[se]c1ccccc12.c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3Oc3c2c(cc2[se]c5ccccc5c32)O4)cc1.

What is the InChIKey of 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol?

The InChIKey is OQZOISJIYLMNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38B2N2O3Se.C18H12O2Se/c1-4-19-39(20-5-1)42-27-18-28-43(40-21-6-2-7-22-40)64(42)70-51-36-55-49(68-47-30-13-16-33-54(47)73-66-61-45-26-11-17-34-58(45)74-59(61)38-57(72-55)63(66)68)35-48(51)67-46-29-12-14-31-50(46)69(41-23-8-3-9-24-41)65-60-44-25-10-15-32-53(44)71-56(60)37-52(70)62(65)67;19-12-10-15(20-13-6-2-1-3-7-13)18-14-8-4-5-9-16(14)21-17(18)11-12/h1-38H;1-11,19H.

What are the key properties of 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol?

Where does this data come from?

All data for 29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol is sourced from PubChem (CID 165044487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).