22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene

C46H29N3S — CID 138602769

IUPAC22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene
SMILESc1ccc(-c2cc3nc(n2)-c2cccc(c2)-c2cccc(c2)N(c2ccc4sc5ccccc5c4c2)c2cccc(c2)-c2cccc-3c2)cc1
InChIInChI=1S/C46H29N3S/c1-2-10-30(11-3-1)42-29-43-35-16-6-12-31(24-35)33-14-8-18-37(26-33)49(39-22-23-45-41(28-39)40-20-4-5-21-44(40)50-45)38-19-9-15-34(27-38)32-13-7-17-36(25-32)46(47-42)48-43/h1-29H
InChIKeyCULLAIBYANJKQV-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.96
Rot. Bonds2

About 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene

22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene (PubChem CID 138602769) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene.

Molecular Properties

Compound Name22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene
PubChem CID138602769
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene
SMILESc1ccc(-c2cc3nc(n2)-c2cccc(c2)-c2cccc(c2)N(c2ccc4sc5ccccc5c4c2)c2cccc(c2)-c2cccc-3c2)cc1
InChIInChI=1S/C46H29N3S/c1-2-10-30(11-3-1)42-29-43-35-16-6-12-31(24-35)33-14-8-18-37(26-33)49(39-22-23-45-41(28-39)40-20-4-5-21-44(40)50-45)38-19-9-15-34(27-38)32-13-7-17-36(25-32)46(47-42)48-43/h1-29H
InChIKeyCULLAIBYANJKQV-UHFFFAOYSA-N
XLogP12.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene with MolForge

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Related Compounds

9-dibenzothiophen-2-yl-2-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 139555195
11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385334
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
12-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449614
4-dibenzothiophen-2-yl-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130262859
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179

Frequently Asked Questions

What is the IUPAC name of 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene?
The IUPAC name of 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene (CID 138602769) is 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene.
What is the SMILES notation for 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene?
The canonical SMILES for 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene is c1ccc(-c2cc3nc(n2)-c2cccc(c2)-c2cccc(c2)N(c2ccc4sc5ccccc5c4c2)c2cccc(c2)-c2cccc-3c2)cc1.
What is the InChIKey of 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene?
The InChIKey is CULLAIBYANJKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-2-10-30(11-3-1)42-29-43-35-16-6-12-31(24-35)33-14-8-18-37(26-33)49(39-22-23-45-41(28-39)40-20-4-5-21-44(40)50-45)38-19-9-15-34(27-38)32-13-7-17-36(25-32)46(47-42)48-43/h1-29H.
What are the key properties of 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene?
22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene has a molecular weight of 655.83 g/mol, XLogP of 12.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene is sourced from PubChem (CID 138602769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).