4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline

C48H42N6 — CID 154721328

IUPAC4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
SMILESCCn1c2ccc(-c3ccc(N)cc3)cc2c2c1c1c3cc(-c4ccc(N)cc4)ccc3n(CC)c1c1c3cc(-c4ccc(N)cc4)ccc3n(CC)c21
InChIInChI=1S/C48H42N6/c1-4-52-40-22-13-31(28-7-16-34(49)17-8-28)25-37(40)43-46(52)44-38-26-32(29-9-18-35(50)19-10-29)14-23-41(38)53(5-2)48(44)45-39-27-33(30-11-20-36(51)21-12-30)15-24-42(39)54(6-3)47(43)45/h7-27H,4-6,49-51H2,1-3H3
InChIKeyWRDIPMPYPFPGBY-UHFFFAOYSA-N
MW702.91 g/mol
LogP11.82
Rot. Bonds6

About 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline

4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline (PubChem CID 154721328) has the molecular formula C48H42N6 and a molecular weight of 702.91 g/mol. Its IUPAC name is 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline.

Molecular Properties

Compound Name4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
PubChem CID154721328
Molecular FormulaC48H42N6
Molecular Weight702.91 g/mol
Exact Mass702.35
IUPAC Name4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
SMILESCCn1c2ccc(-c3ccc(N)cc3)cc2c2c1c1c3cc(-c4ccc(N)cc4)ccc3n(CC)c1c1c3cc(-c4ccc(N)cc4)ccc3n(CC)c21
InChIInChI=1S/C48H42N6/c1-4-52-40-22-13-31(28-7-16-34(49)17-8-28)25-37(40)43-46(52)44-38-26-32(29-9-18-35(50)19-10-29)14-23-41(38)53(5-2)48(44)45-39-27-33(30-11-20-36(51)21-12-30)15-24-42(39)54(6-3)47(43)45/h7-27H,4-6,49-51H2,1-3H3
InChIKeyWRDIPMPYPFPGBY-UHFFFAOYSA-N
XLogP11.82
TPSA92.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 511.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline?
The IUPAC name of 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline (CID 154721328) is 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline.
What is the SMILES notation for 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline?
The canonical SMILES for 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline is CCn1c2ccc(-c3ccc(N)cc3)cc2c2c1c1c3cc(-c4ccc(N)cc4)ccc3n(CC)c1c1c3cc(-c4ccc(N)cc4)ccc3n(CC)c21.
What is the InChIKey of 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline?
The InChIKey is WRDIPMPYPFPGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N6/c1-4-52-40-22-13-31(28-7-16-34(49)17-8-28)25-37(40)43-46(52)44-38-26-32(29-9-18-35(50)19-10-29)14-23-41(38)53(5-2)48(44)45-39-27-33(30-11-20-36(51)21-12-30)15-24-42(39)54(6-3)47(43)45/h7-27H,4-6,49-51H2,1-3H3.
What are the key properties of 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline?
4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline has a molecular weight of 702.91 g/mol, XLogP of 11.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[14,23-bis(4-aminophenyl)-9,18,27-triethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline is sourced from PubChem (CID 154721328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).