36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene — IUPAC name, SMILES, InChIKey & properties

Name: 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene

36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene (PubChem CID 164757285) has the molecular formula C66H35B4N3O4 and a molecular weight of 977.27 g/mol. Its IUPAC name is 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene.

Molecular Properties

Compound Name	36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
PubChem CID	164757285
Molecular Formula	C66H35B4N3O4
Molecular Weight	977.27 g/mol
Exact Mass	977.30
IUPAC Name	36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
SMILES	c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5cccc2c53)B2c3c(cc5c6c3-n3c7c2cccc7c2cccc(c23)B6c2cc3c(cc2O5)N(c2ccccc2)c2cccc5c2B3c2ccccc2O5)O4)cc1
InChI	InChI=1S/C66H35B4N3O4/c1-3-15-36(16-4-1)71-48-25-13-29-54-60(48)67(40-21-7-9-27-52(40)74-54)44-31-46-56(33-50(44)71)76-58-35-59-63-66-62(58)69(46)42-23-11-19-38-39-20-12-24-43(65(39)73(66)64(38)42)70(63)47-32-45-51(34-57(47)77-59)72(37-17-5-2-6-18-37)49-26-14-30-55-61(49)68(45)41-22-8-10-28-53(41)75-55/h1-35H
InChIKey	BLXHGSBEMQJDJC-UHFFFAOYSA-N
XLogP	7.46
TPSA	48.33 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	2
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.27
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Analyze 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene?

The IUPAC name of 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene (CID 164757285) is 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene.

What is the SMILES notation for 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene?

The canonical SMILES for 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene is c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5cccc2c53)B2c3c(cc5c6c3-n3c7c2cccc7c2cccc(c23)B6c2cc3c(cc2O5)N(c2ccccc2)c2cccc5c2B3c2ccccc2O5)O4)cc1.

What is the InChIKey of 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene?

The InChIKey is BLXHGSBEMQJDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H35B4N3O4/c1-3-15-36(16-4-1)71-48-25-13-29-54-60(48)67(40-21-7-9-27-52(40)74-54)44-31-46-56(33-50(44)71)76-58-35-59-63-66-62(58)69(46)42-23-11-19-38-39-20-12-24-43(65(39)73(66)64(38)42)70(63)47-32-45-51(34-57(47)77-59)72(37-17-5-2-6-18-37)49-26-14-30-55-61(49)68(45)41-22-8-10-28-53(41)75-55/h1-35H.

What are the key properties of 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene?

Where does this data come from?

All data for 36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene is sourced from PubChem (CID 164757285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).