22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene

C28H19NS — CID 126621474

IUPAC22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene
SMILESC1=CCC2C(=C1)c1cc3ccc4sc5ccccc5c4c3cc1N2c1ccccc1
InChIInChI=1S/C28H19NS/c1-2-8-19(9-3-1)29-24-12-6-4-10-20(24)23-16-18-14-15-27-28(22(18)17-25(23)29)21-11-5-7-13-26(21)30-27/h1-11,13-17,24H,12H2
InChIKeyWAIGGAMCCGOTBF-UHFFFAOYSA-N
MW401.53 g/mol
LogP8.07
Rot. Bonds1

About 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene

22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene (PubChem CID 126621474) has the molecular formula C28H19NS and a molecular weight of 401.53 g/mol. Its IUPAC name is 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene.

Molecular Properties

Compound Name22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene
PubChem CID126621474
Molecular FormulaC28H19NS
Molecular Weight401.53 g/mol
Exact Mass401.12
IUPAC Name22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene
SMILESC1=CCC2C(=C1)c1cc3ccc4sc5ccccc5c4c3cc1N2c1ccccc1
InChIInChI=1S/C28H19NS/c1-2-8-19(9-3-1)29-24-12-6-4-10-20(24)23-16-18-14-15-27-28(22(18)17-25(23)29)21-11-5-7-13-26(21)30-27/h1-11,13-17,24H,12H2
InChIKeyWAIGGAMCCGOTBF-UHFFFAOYSA-N
XLogP8.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene with MolForge

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Related Compounds

bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole
CID 144907493
11-thiaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 160770648
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
CID 145261554
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
9-[4-[6-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-4-yl]phenyl]carbazole
CID 90337088
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117299
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 126621727
N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene?
The IUPAC name of 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene (CID 126621474) is 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene.
What is the SMILES notation for 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene?
The canonical SMILES for 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene is C1=CCC2C(=C1)c1cc3ccc4sc5ccccc5c4c3cc1N2c1ccccc1.
What is the InChIKey of 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene?
The InChIKey is WAIGGAMCCGOTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NS/c1-2-8-19(9-3-1)29-24-12-6-4-10-20(24)23-16-18-14-15-27-28(22(18)17-25(23)29)21-11-5-7-13-26(21)30-27/h1-11,13-17,24H,12H2.
What are the key properties of 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene?
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene has a molecular weight of 401.53 g/mol, XLogP of 8.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene is sourced from PubChem (CID 126621474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).