2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine

C44H29N3S — CID 170268842

IUPAC2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7c8ccccc8sc7c65)c4)n3)cc21
InChIInChI=1S/C44H29N3S/c1-44(2)36-14-8-6-12-32(36)33-22-20-30(25-37(33)44)43-46-41(27-10-4-3-5-11-27)45-42(47-43)29-19-21-31-28(24-29)17-16-26-18-23-35-34-13-7-9-15-38(34)48-40(35)39(26)31/h3-25H,1-2H3
InChIKeyBOAAOGUXXNHYSE-UHFFFAOYSA-N
MW631.80 g/mol
LogP11.85
Rot. Bonds3

About 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine (PubChem CID 170268842) has the molecular formula C44H29N3S and a molecular weight of 631.80 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine
PubChem CID170268842
Molecular FormulaC44H29N3S
Molecular Weight631.80 g/mol
Exact Mass631.21
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7c8ccccc8sc7c65)c4)n3)cc21
InChIInChI=1S/C44H29N3S/c1-44(2)36-14-8-6-12-32(36)33-22-20-30(25-37(33)44)43-46-41(27-10-4-3-5-11-27)45-42(47-43)29-19-21-31-28(24-29)17-16-26-18-23-35-34-13-7-9-15-38(34)48-40(35)39(26)31/h3-25H,1-2H3
InChIKeyBOAAOGUXXNHYSE-UHFFFAOYSA-N
XLogP11.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine
CID 155473877
2-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153284115
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
CID 162712592
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine
CID 165042132
2-dibenzothiophen-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(7-naphthalen-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 176587952
5-[4-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 155018444
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821
N-(9,9-dimethylfluoren-2-yl)-N-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-(9,9-diphenylfluoren-2-yl)-N-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-(4-phenylphenyl)-N-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine
CID 159861588
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl-1,3,5-triazine
CID 155465480
2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)naphthalen-2-yl]-1,3,5-triazine
CID 170269091

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine (CID 170268842) is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7c8ccccc8sc7c65)c4)n3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine?
The InChIKey is BOAAOGUXXNHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3S/c1-44(2)36-14-8-6-12-32(36)33-22-20-30(25-37(33)44)43-46-41(27-10-4-3-5-11-27)45-42(47-43)29-19-21-31-28(24-29)17-16-26-18-23-35-34-13-7-9-15-38(34)48-40(35)39(26)31/h3-25H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine?
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine has a molecular weight of 631.80 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine is sourced from PubChem (CID 170268842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).