15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine

C103H96N2OS — CID 166816516

About 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine

15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine (PubChem CID 166816516) has the molecular formula C103H96N2OS and a molecular weight of 1409.98 g/mol. Its IUPAC name is 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine.

Molecular Properties

• Compound Name: 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine
• PubChem CID: 166816516
• Molecular Formula: C103H96N2OS
• Molecular Weight: 1409.98 g/mol
• Exact Mass: 1408.72
• IUPAC Name: 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine
• SMILES: CC(C)(C)c1ccc([C@H](Cc2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc5ccccc45)c4c2sc2ccccc24)C3(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)c2ccc(C(C)(C)C)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C103H96N2OS/c1-98(2,3)69-40-38-67(39-41-69)85(82-34-24-28-65-26-16-18-30-80(65)82)62-68-63-86-94(96-92(68)83-32-20-22-36-90(83)106-96)95-87(64-89(93-84-33-21-23-37-91(84)107-97(93)95)105(79-58-50-73(51-59-79)102(13,14)15)88-35-25-29-66-27-17-19-31-81(66)88)103(86,74-44-42-70(43-45-74)99(4,5)6)75-52-60-78(61-53-75)104(76-54-46-71(47-55-76)100(7,8)9)77-56-48-72(49-57-77)101(10,11)12/h16-61,63-64,85H,62H2,1-15H3/t85-,103?/m0/s1
• InChIKey: YWLZDDOCFWZUOH-CITGREGFSA-N
• XLogP: 29.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.98
LogP ≤ 5	29.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine?

The IUPAC name of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine (CID 166816516) is 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine.

What is the SMILES notation for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine?

The canonical SMILES for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine is CC(C)(C)c1ccc([C@H](Cc2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc5ccccc45)c4c2sc2ccccc24)C3(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)c2ccc(C(C)(C)C)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine?

The InChIKey is YWLZDDOCFWZUOH-CITGREGFSA-N. The full InChI is InChI=1S/C103H96N2OS/c1-98(2,3)69-40-38-67(39-41-69)85(82-34-24-28-65-26-16-18-30-80(65)82)62-68-63-86-94(96-92(68)83-32-20-22-36-90(83)106-96)95-87(64-89(93-84-33-21-23-37-91(84)107-97(93)95)105(79-58-50-73(51-59-79)102(13,14)15)88-35-25-29-66-27-17-19-31-81(66)88)103(86,74-44-42-70(43-45-74)99(4,5)6)75-52-60-78(61-53-75)104(76-54-46-71(47-55-76)100(7,8)9)77-56-48-72(49-57-77)101(10,11)12/h16-61,63-64,85H,62H2,1-15H3/t85-,103?/m0/s1.

What are the key properties of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine?

15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine has a molecular weight of 1409.98 g/mol, XLogP of 29.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine is sourced from PubChem (CID 166816516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).