14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C59H37N3S — CID 129123536

IUPAC14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C59H37N3S/c1-3-14-38(15-4-1)42-18-11-21-45(34-42)54-37-53(61-59(62-54)47-23-13-20-44(36-47)39-16-5-2-6-17-39)41-30-28-40(29-31-41)43-19-12-22-46(35-43)57-51-33-32-49-48-24-8-10-27-55(48)63-58(49)56(51)50-25-7-9-26-52(50)60-57/h1-37H
InChIKeyWULWUSKDIGNMQD-UHFFFAOYSA-N
MW820.03 g/mol
LogP16.21
Rot. Bonds7

About 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123536) has the molecular formula C59H37N3S and a molecular weight of 820.03 g/mol. Its IUPAC name is 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID129123536
Molecular FormulaC59H37N3S
Molecular Weight820.03 g/mol
Exact Mass819.27
IUPAC Name14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C59H37N3S/c1-3-14-38(15-4-1)42-18-11-21-45(34-42)54-37-53(61-59(62-54)47-23-13-20-44(36-47)39-16-5-2-6-17-39)41-30-28-40(29-31-41)43-19-12-22-46(35-43)57-51-33-32-49-48-24-8-10-27-55(48)63-58(49)56(51)50-25-7-9-26-52(50)60-57/h1-37H
InChIKeyWULWUSKDIGNMQD-UHFFFAOYSA-N
XLogP16.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.03
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene with MolForge

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Related Compounds

14-(4-phenylquinazolin-2-yl)-14H-benzo[c]benzo[4,5]thieno[2,3-a]carbazole
CID 89712268
6-(Benzothiophen-3-yl)indolo[1,2-c]quinazoline
CID 45276789
1-Benzothieno[3,2-f]quinazoline-1,3-diamine
CID 622355
4-Phenyl-2-thiophen-2-ylquinazoline
CID 13724852
6-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129086167
6-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
22-Naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene
CID 129092540
14-[3-(6-Naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122711
12-[3-[4-(2-Phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine
CID 129123250
14-[3-[3-(1-Ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123505
14-[4-(3,5-Diphenylphenyl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124256
9,9-Diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124278

Frequently Asked Questions

What is the IUPAC name of 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123536) is 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is WULWUSKDIGNMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3S/c1-3-14-38(15-4-1)42-18-11-21-45(34-42)54-37-53(61-59(62-54)47-23-13-20-44(36-47)39-16-5-2-6-17-39)41-30-28-40(29-31-41)43-19-12-22-46(35-43)57-51-33-32-49-48-24-8-10-27-55(48)63-58(49)56(51)50-25-7-9-26-52(50)60-57/h1-37H.
What are the key properties of 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 820.03 g/mol, XLogP of 16.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).