18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]

C59H38N6 — CID 164681043

IUPAC18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]
SMILESCc1nn(-c2ccccc2)c2nc3cc4c(cc3c(-c3ccccc3)c12)-c1ccccc1C41c2ccccc2-c2cc3c(-c4ccccc4)c4c(C)nn(-c5ccccc5)c4nc3cc21
InChIInChI=1S/C59H38N6/c1-35-53-55(37-19-7-3-8-20-37)45-31-43-41-27-15-17-29-47(41)59(49(43)33-51(45)60-57(53)64(62-35)39-23-11-5-12-24-39)48-30-18-16-28-42(48)44-32-46-52(34-50(44)59)61-58-54(56(46)38-21-9-4-10-22-38)36(2)63-65(58)40-25-13-6-14-26-40/h3-34H,1-2H3
InChIKeyMGFUVFXDGJOPGC-UHFFFAOYSA-N
MW831.00 g/mol
LogP13.76
Rot. Bonds4

About 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]

18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene] (PubChem CID 164681043) has the molecular formula C59H38N6 and a molecular weight of 831.00 g/mol. Its IUPAC name is 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene].

Molecular Properties

Compound Name18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]
PubChem CID164681043
Molecular FormulaC59H38N6
Molecular Weight831.00 g/mol
Exact Mass830.32
IUPAC Name18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]
SMILESCc1nn(-c2ccccc2)c2nc3cc4c(cc3c(-c3ccccc3)c12)-c1ccccc1C41c2ccccc2-c2cc3c(-c4ccccc4)c4c(C)nn(-c5ccccc5)c4nc3cc21
InChIInChI=1S/C59H38N6/c1-35-53-55(37-19-7-3-8-20-37)45-31-43-41-27-15-17-29-47(41)59(49(43)33-51(45)60-57(53)64(62-35)39-23-11-5-12-24-39)48-30-18-16-28-42(48)44-32-46-52(34-50(44)59)61-58-54(56(46)38-21-9-4-10-22-38)36(2)63-65(58)40-25-13-6-14-26-40/h3-34H,1-2H3
InChIKeyMGFUVFXDGJOPGC-UHFFFAOYSA-N
XLogP13.76
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.00
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene] with MolForge

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Related Compounds

2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-phenylspiro[fluorene-9,10'-indeno[1,2-g]quinoline]
CID 137437785
4'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2'-(2-phenylphenyl)spiro[fluorene-9,10'-indeno[1,2-g]quinoline]
CID 146595249
14',21'-bis(3,5-diphenylphenyl)spiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]
CID 58175351
4-(2-hydroxyphenyl)-6-(3-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 162655433
11'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-phenylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 156559628
1-(4-phenylphenyl)-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylbenzimidazole
CID 134528323
5'-phenyl-2'-(9-phenylcarbazol-1-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 89472005
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873
21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]
CID 164989189
2-(4-methylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 171844757
2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole
CID 158012071
1,2-diphenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylbenzimidazole
CID 137494282

Frequently Asked Questions

What is the IUPAC name of 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]?
The IUPAC name of 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene] (CID 164681043) is 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene].
What is the SMILES notation for 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]?
The canonical SMILES for 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene] is Cc1nn(-c2ccccc2)c2nc3cc4c(cc3c(-c3ccccc3)c12)-c1ccccc1C41c2ccccc2-c2cc3c(-c4ccccc4)c4c(C)nn(-c5ccccc5)c4nc3cc21.
What is the InChIKey of 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]?
The InChIKey is MGFUVFXDGJOPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N6/c1-35-53-55(37-19-7-3-8-20-37)45-31-43-41-27-15-17-29-47(41)59(49(43)33-51(45)60-57(53)64(62-35)39-23-11-5-12-24-39)48-30-18-16-28-42(48)44-32-46-52(34-50(44)59)61-58-54(56(46)38-21-9-4-10-22-38)36(2)63-65(58)40-25-13-6-14-26-40/h3-34H,1-2H3.
What are the key properties of 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene]?
18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene] has a molecular weight of 831.00 g/mol, XLogP of 13.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18'-dimethyl-16,16',20,20'-tetraphenyl-10,10'-spirobi[14,16,17-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene] is sourced from PubChem (CID 164681043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).