13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene

C60H49N5 — CID 177087287

About 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene

13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene (PubChem CID 177087287) has the molecular formula C60H49N5 and a molecular weight of 840.09 g/mol. Its IUPAC name is 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene.

Molecular Properties

• Compound Name: 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
• PubChem CID: 177087287
• Molecular Formula: C60H49N5
• Molecular Weight: 840.09 g/mol
• Exact Mass: 839.40
• IUPAC Name: 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5C(C)(C)c5ccccc5-6)n4)c2ccc1n3-c1ccccc1
• InChI: InChI=1S/C60H49N5/c1-58(2)32-33-59(3,4)46-35-50-43(34-45(46)58)52-47(64(50)38-21-11-8-12-22-38)30-31-49-53(52)51-39-23-14-13-18-36(39)28-29-48(51)65(49)57-62-55(37-19-9-7-10-20-37)61-56(63-57)42-26-17-25-41-40-24-15-16-27-44(40)60(5,6)54(41)42/h7-31,34-35H,32-33H2,1-6H3
• InChIKey: ODKKUEIAIQLXEZ-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.09
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?

The IUPAC name of 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene (CID 177087287) is 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene.

What is the SMILES notation for 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?

The canonical SMILES for 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5C(C)(C)c5ccccc5-6)n4)c2ccc1n3-c1ccccc1.

What is the InChIKey of 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?

The InChIKey is ODKKUEIAIQLXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49N5/c1-58(2)32-33-59(3,4)46-35-50-43(34-45(46)58)52-47(64(50)38-21-11-8-12-22-38)30-31-49-53(52)51-39-23-14-13-18-36(39)28-29-48(51)65(49)57-62-55(37-19-9-7-10-20-37)61-56(63-57)42-26-17-25-41-40-24-15-16-27-44(40)60(5,6)54(41)42/h7-31,34-35H,32-33H2,1-6H3.

What are the key properties of 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?

13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene has a molecular weight of 840.09 g/mol, XLogP of 15.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene is sourced from PubChem (CID 177087287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).