12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one

C59H50N2O3 — CID 146209949

IUPAC12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one

SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4c2oc2ccccc24)C3=O)c1

InChIInChI=1S/C59H50N2O3/c1-35-15-13-17-41(31-35)60(39-27-23-37(24-28-39)58(3,4)5)47-33-46-54(57-51(47)43-19-9-11-21-49(43)64-57)52-45(55(46)62)34-48(56-53(52)44-20-10-12-22-50(44)63-56)61(42-18-14-16-36(2)32-42)40-29-25-38(26-30-40)59(6,7)8/h9-34H,1-8H3

InChIKeyWEHAFMIEYJFLLE-UHFFFAOYSA-N

MW835.06 g/mol

LogP16.85

Rot. Bonds6

About 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one

12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one (PubChem CID 146209949) has the molecular formula C59H50N2O3 and a molecular weight of 835.06 g/mol. Its IUPAC name is 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one.

Molecular Properties

Compound Name	12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one
PubChem CID	146209949
Molecular Formula	C59H50N2O3
Molecular Weight	835.06 g/mol
Exact Mass	834.38
IUPAC Name	12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one
SMILES	Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4c2oc2ccccc24)C3=O)c1
InChI	InChI=1S/C59H50N2O3/c1-35-15-13-17-41(31-35)60(39-27-23-37(24-28-39)58(3,4)5)47-33-46-54(57-51(47)43-19-9-11-21-49(43)64-57)52-45(55(46)62)34-48(56-53(52)44-20-10-12-22-50(44)63-56)61(42-18-14-16-36(2)32-42)40-29-25-38(26-30-40)59(6,7)8/h9-34H,1-8H3
InChIKey	WEHAFMIEYJFLLE-UHFFFAOYSA-N
XLogP	16.85
TPSA	49.83 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one?

The IUPAC name of 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one (CID 146209949) is 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one.

What is the SMILES notation for 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one?

The canonical SMILES for 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one is Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4c2oc2ccccc24)C3=O)c1.

What is the InChIKey of 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one?

The InChIKey is WEHAFMIEYJFLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50N2O3/c1-35-15-13-17-41(31-35)60(39-27-23-37(24-28-39)58(3,4)5)47-33-46-54(57-51(47)43-19-9-11-21-49(43)64-57)52-45(55(46)62)34-48(56-53(52)44-20-10-12-22-50(44)63-56)61(42-18-14-16-36(2)32-42)40-29-25-38(26-30-40)59(6,7)8/h9-34H,1-8H3.

What are the key properties of 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one?

12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one has a molecular weight of 835.06 g/mol, XLogP of 16.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one is sourced from PubChem (CID 146209949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).