N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene

C53H56N2S — CID 144725821

About N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene

N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene (PubChem CID 144725821) has the molecular formula C53H56N2S and a molecular weight of 753.11 g/mol. Its IUPAC name is N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene.

Molecular Properties

• Compound Name: N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene
• PubChem CID: 144725821
• Molecular Formula: C53H56N2S
• Molecular Weight: 753.11 g/mol
• Exact Mass: 752.42
• IUPAC Name: N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene
• SMILES: CC.CC.CC1C=CC=CC1.Cc1ccccc1NC(C)c1ccc(-n2c3ccccc3c3c4c(c5c6ccccc6sc5c32)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C42H34N2S.C7H10.2C2H6/c1-25-13-5-10-18-33(25)43-26(2)27-21-23-28(24-22-27)44-34-19-11-7-15-30(34)38-39-36(29-14-6-9-17-32(29)42(39,3)4)37-31-16-8-12-20-35(31)45-41(37)40(38)44;1-7-5-3-2-4-6-7;2*1-2/h5-24,26,43H,1-4H3;2-5,7H,6H2,1H3;2*1-2H3
• InChIKey: AIMOJOKQDCYMQT-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 16.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.11
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene?

The IUPAC name of N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene (CID 144725821) is N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene.

What is the SMILES notation for N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene?

The canonical SMILES for N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene is CC.CC.CC1C=CC=CC1.Cc1ccccc1NC(C)c1ccc(-n2c3ccccc3c3c4c(c5c6ccccc6sc5c32)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene?

The InChIKey is AIMOJOKQDCYMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2S.C7H10.2C2H6/c1-25-13-5-10-18-33(25)43-26(2)27-21-23-28(24-22-27)44-34-19-11-7-15-30(34)38-39-36(29-14-6-9-17-32(29)42(39,3)4)37-31-16-8-12-20-35(31)45-41(37)40(38)44;1-7-5-3-2-4-6-7;2*1-2/h5-24,26,43H,1-4H3;2-5,7H,6H2,1H3;2*1-2H3.

What are the key properties of N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene?

N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene has a molecular weight of 753.11 g/mol, XLogP of 16.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]ethyl]-2-methylaniline;ethane;5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 144725821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).