3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile

C121H71F3N12 — CID 154952002

About 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile

3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile (PubChem CID 154952002) has the molecular formula C121H71F3N12 and a molecular weight of 1749.98 g/mol. Its IUPAC name is 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile
• PubChem CID: 154952002
• Molecular Formula: C121H71F3N12
• Molecular Weight: 1749.98 g/mol
• Exact Mass: 1748.59
• IUPAC Name: 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile
• SMILES: N#Cc1cc(-c2cc3c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4n(-c4ccccc4)c3c3c2c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)c7ccc(C(F)(F)F)cc67)ccc54)cc3)c3c2c1C=CC3
• InChI: InChI=1S/C121H71F3N12/c122-121(123,124)80-54-59-88-84(72-49-55-82(56-50-72)132-103-44-21-16-37-89(103)90-38-17-22-45-104(90)132)60-61-86(99(88)69-80)78-53-66-108-100(67-78)92-40-19-23-46-105(92)133(108)83-57-51-73(52-58-83)85-62-63-94-98(68-79(71-125)87-42-26-43-93(85)109(87)94)101-70-102-96-65-64-95-91-39-18-24-47-106(91)135(119-128-115(74-27-6-1-7-28-74)126-116(129-119)75-29-8-2-9-30-75)112(95)111(96)134(81-35-14-5-15-36-81)113(102)114-110(101)97-41-20-25-48-107(97)136(114)120-130-117(76-31-10-3-11-32-76)127-118(131-120)77-33-12-4-13-34-77/h1-42,44-70H,43H2
• InChIKey: YDSHEOIROXGYFV-UHFFFAOYSA-N
• XLogP: 30.64
• TPSA: 125.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.98
LogP ≤ 5	30.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile?

The IUPAC name of 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile (CID 154952002) is 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile.

What is the SMILES notation for 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile?

The canonical SMILES for 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile is N#Cc1cc(-c2cc3c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4n(-c4ccccc4)c3c3c2c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)c7ccc(C(F)(F)F)cc67)ccc54)cc3)c3c2c1C=CC3.

What is the InChIKey of 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile?

The InChIKey is YDSHEOIROXGYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H71F3N12/c122-121(123,124)80-54-59-88-84(72-49-55-82(56-50-72)132-103-44-21-16-37-89(103)90-38-17-22-45-104(90)132)60-61-86(99(88)69-80)78-53-66-108-100(67-78)92-40-19-23-46-105(92)133(108)83-57-51-73(52-58-83)85-62-63-94-98(68-79(71-125)87-42-26-43-93(85)109(87)94)101-70-102-96-65-64-95-91-39-18-24-47-106(91)135(119-128-115(74-27-6-1-7-28-74)126-116(129-119)75-29-8-2-9-30-75)112(95)111(96)134(81-35-14-5-15-36-81)113(102)114-110(101)97-41-20-25-48-107(97)136(114)120-130-117(76-31-10-3-11-32-76)127-118(131-120)77-33-12-4-13-34-77/h1-42,44-70H,43H2.

What are the key properties of 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile?

3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile has a molecular weight of 1749.98 g/mol, XLogP of 30.64, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-4-yl]-6-[4-[3-[4-(4-carbazol-9-ylphenyl)-7-(trifluoromethyl)naphthalen-1-yl]carbazol-9-yl]phenyl]-7H-phenalene-1-carbonitrile is sourced from PubChem (CID 154952002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).