25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene — IUPAC name, SMILES, InChIKey & properties

Name: 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene

25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene (PubChem CID 164801766) has the molecular formula C82H50B2N4O2 and a molecular weight of 1144.95 g/mol. Its IUPAC name is 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene.

Molecular Properties

Compound Name	25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene
PubChem CID	164801766
Molecular Formula	C82H50B2N4O2
Molecular Weight	1144.95 g/mol
Exact Mass	1144.41
IUPAC Name	25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene
SMILES	c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3N(c3ccccc3)c3c2c(cc2oc5cc6ccccc6cc5c32)N4c2ccccc2)cc1
InChI	InChI=1S/C82H50B2N4O2/c1-6-25-51(26-7-1)58-38-24-39-59(52-27-8-2-9-28-52)80(58)88-69-48-68-64(47-65(69)84-63-41-20-21-42-66(63)86(56-33-12-4-13-34-56)81-76-60-37-18-23-44-72(60)89-74(76)50-71(88)79(81)84)83-62-40-19-22-43-67(62)87(57-35-14-5-15-36-57)82-77-61-45-53-29-16-17-30-54(53)46-73(61)90-75(77)49-70(78(82)83)85(68)55-31-10-3-11-32-55/h1-50H
InChIKey	WLHYXFPTTWAKPB-UHFFFAOYSA-N
XLogP	18.14
TPSA	39.24 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.95
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene?

The IUPAC name of 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene (CID 164801766) is 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene.

What is the SMILES notation for 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene?

The canonical SMILES for 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3N(c3ccccc3)c3c2c(cc2oc5cc6ccccc6cc5c32)N4c2ccccc2)cc1.

What is the InChIKey of 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene?

The InChIKey is WLHYXFPTTWAKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50B2N4O2/c1-6-25-51(26-7-1)58-38-24-39-59(52-27-8-2-9-28-52)80(58)88-69-48-68-64(47-65(69)84-63-41-20-21-42-66(63)86(56-33-12-4-13-34-56)81-76-60-37-18-23-44-72(60)89-74(76)50-71(88)79(81)84)83-62-40-19-22-43-67(62)87(57-35-14-5-15-36-57)82-77-61-45-53-29-16-17-30-54(53)46-73(61)90-75(77)49-70(78(82)83)85(68)55-31-10-3-11-32-55/h1-50H.

What are the key properties of 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene?

Where does this data come from?

All data for 25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene is sourced from PubChem (CID 164801766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).