11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene

C54H42N2O4S2 — CID 44517973

IUPAC11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)-c2ccccc2-c2cc(-c3ccccc3)c3c(c2-c2ccccc2-4)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C54H42N2O4S2/c1-35-21-25-39(26-22-35)61(57,58)55-31-49-45(37-13-5-3-6-14-37)29-47-42-18-10-12-20-44(42)54-48(41-17-9-11-19-43(41)53(47)51(49)33-55)30-46(38-15-7-4-8-16-38)50-32-56(34-52(50)54)62(59,60)40-27-23-36(2)24-28-40/h3-30H,31-34H2,1-2H3/b47-42-,48-41-,53-43+,54-44+
InChIKeyXKSAPPYUJRWHQO-DLSXRQANSA-N
MW847.07 g/mol
LogP12.03
Rot. Bonds6

About 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene

11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene (PubChem CID 44517973) has the molecular formula C54H42N2O4S2 and a molecular weight of 847.07 g/mol. Its IUPAC name is 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene.

Molecular Properties

Compound Name11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene
PubChem CID44517973
Molecular FormulaC54H42N2O4S2
Molecular Weight847.07 g/mol
Exact Mass846.26
IUPAC Name11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)-c2ccccc2-c2cc(-c3ccccc3)c3c(c2-c2ccccc2-4)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C54H42N2O4S2/c1-35-21-25-39(26-22-35)61(57,58)55-31-49-45(37-13-5-3-6-14-37)29-47-42-18-10-12-20-44(42)54-48(41-17-9-11-19-43(41)53(47)51(49)33-55)30-46(38-15-7-4-8-16-38)50-32-56(34-52(50)54)62(59,60)40-27-23-36(2)24-28-40/h3-30H,31-34H2,1-2H3/b47-42-,48-41-,53-43+,54-44+
InChIKeyXKSAPPYUJRWHQO-DLSXRQANSA-N
XLogP12.03
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene?
The IUPAC name of 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene (CID 44517973) is 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene.
What is the SMILES notation for 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene?
The canonical SMILES for 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene is Cc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)-c2ccccc2-c2cc(-c3ccccc3)c3c(c2-c2ccccc2-4)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1.
What is the InChIKey of 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene?
The InChIKey is XKSAPPYUJRWHQO-DLSXRQANSA-N. The full InChI is InChI=1S/C54H42N2O4S2/c1-35-21-25-39(26-22-35)61(57,58)55-31-49-45(37-13-5-3-6-14-37)29-47-42-18-10-12-20-44(42)54-48(41-17-9-11-19-43(41)53(47)51(49)33-55)30-46(38-15-7-4-8-16-38)50-32-56(34-52(50)54)62(59,60)40-27-23-36(2)24-28-40/h3-30H,31-34H2,1-2H3/b47-42-,48-41-,53-43+,54-44+.
What are the key properties of 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene?
11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene has a molecular weight of 847.07 g/mol, XLogP of 12.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,26-bis-(4-methylphenyl)sulfonyl-14,29-diphenyl-11,26-diazaheptacyclo[21.7.0.02,7.08,16.09,13.017,22.024,28]triaconta-1(23),2,4,6,8(16),9(13),14,17,19,21,24(28),29-dodecaene is sourced from PubChem (CID 44517973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).