11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene

C45H26N2S2 — CID 156515240

IUPAC11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1c3cc(-c4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)cc4)n4c5ccccc5nc4c3sc21
InChIInChI=1S/C45H26N2S2/c1-2-8-33-30(7-1)21-23-35-37-26-40(47-39-11-5-4-10-38(39)46-45(47)44(37)49-43(33)35)31-19-17-28(18-20-31)27-13-15-29(16-14-27)32-22-24-42-36(25-32)34-9-3-6-12-41(34)48-42/h1-26H
InChIKeyHSQWVQJKEUHQAO-UHFFFAOYSA-N
MW658.85 g/mol
LogP13.38
Rot. Bonds3

About 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene

11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 156515240) has the molecular formula C45H26N2S2 and a molecular weight of 658.85 g/mol. Its IUPAC name is 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene
PubChem CID156515240
Molecular FormulaC45H26N2S2
Molecular Weight658.85 g/mol
Exact Mass658.15
IUPAC Name11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1c3cc(-c4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)cc4)n4c5ccccc5nc4c3sc21
InChIInChI=1S/C45H26N2S2/c1-2-8-33-30(7-1)21-23-35-37-26-40(47-39-11-5-4-10-38(39)46-45(47)44(37)49-43(33)35)31-19-17-28(18-20-31)27-13-15-29(16-14-27)32-22-24-42-36(25-32)34-9-3-6-12-41(34)48-42/h1-26H
InChIKeyHSQWVQJKEUHQAO-UHFFFAOYSA-N
XLogP13.38
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene
CID 156514729
16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
CID 156514732
16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156514910
16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
CID 156514874
12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 156515368
11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 156514984
15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 156514963
11-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515028
4-(3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-12-yl)phenol
CID 156501500
12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 156515303
15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156514900
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515188

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene (CID 156515240) is 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene is c1ccc2c(c1)ccc1c3cc(-c4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)cc4)n4c5ccccc5nc4c3sc21.
What is the InChIKey of 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene?
The InChIKey is HSQWVQJKEUHQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2S2/c1-2-8-33-30(7-1)21-23-35-37-26-40(47-39-11-5-4-10-38(39)46-45(47)44(37)49-43(33)35)31-19-17-28(18-20-31)27-13-15-29(16-14-27)32-22-24-42-36(25-32)34-9-3-6-12-41(34)48-42/h1-26H.
What are the key properties of 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene?
11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 658.85 g/mol, XLogP of 13.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 156515240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).