7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine

C73H49N3S — CID 166048673

About 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine

7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine (PubChem CID 166048673) has the molecular formula C73H49N3S and a molecular weight of 1000.28 g/mol. Its IUPAC name is 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine.

Molecular Properties

• Compound Name: 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
• PubChem CID: 166048673
• Molecular Formula: C73H49N3S
• Molecular Weight: 1000.28 g/mol
• Exact Mass: 999.36
• IUPAC Name: 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
• SMILES: Cc1ccc2sc3c(c2c1)c1c(N(c2ccc(-c4ccccc4)cc2)c2cccc(-c4ccccc4)c2)ccc2c4ccc5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc(-c7ccccc7)c6)cc5c4n3c21
• InChI: InChI=1S/C73H49N3S/c1-48-28-43-68-66(44-48)69-70-67(75(59-37-31-54(32-38-59)50-18-8-3-9-19-50)61-27-15-25-57(46-61)52-22-12-5-13-23-52)42-41-64-63-40-34-55-33-39-62(47-65(55)71(63)76(72(64)70)73(69)77-68)74(58-35-29-53(30-36-58)49-16-6-2-7-17-49)60-26-14-24-56(45-60)51-20-10-4-11-21-51/h2-47H,1H3
• InChIKey: SARYKKVSKOKROT-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.28
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?

The IUPAC name of 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine (CID 166048673) is 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine.

What is the SMILES notation for 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?

The canonical SMILES for 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine is Cc1ccc2sc3c(c2c1)c1c(N(c2ccc(-c4ccccc4)cc2)c2cccc(-c4ccccc4)c2)ccc2c4ccc5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc(-c7ccccc7)c6)cc5c4n3c21.

What is the InChIKey of 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?

The InChIKey is SARYKKVSKOKROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H49N3S/c1-48-28-43-68-66(44-48)69-70-67(75(59-37-31-54(32-38-59)50-18-8-3-9-19-50)61-27-15-25-57(46-61)52-22-12-5-13-23-52)42-41-64-63-40-34-55-33-39-62(47-65(55)71(63)76(72(64)70)73(69)77-68)74(58-35-29-53(30-36-58)49-16-6-2-7-17-49)60-26-14-24-56(45-60)51-20-10-4-11-21-51/h2-47H,1H3.

What are the key properties of 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?

7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine has a molecular weight of 1000.28 g/mol, XLogP of 21.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine is sourced from PubChem (CID 166048673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).