14-[4-[4-[2,6-di(phenanthren-9-yl)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

C63H37N3S — CID 129123262

IUPAC14-[4-[4-[2,6-di(phenanthren-9-yl)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
SMILESc1ccc2c(c1)cc(-c1cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cc3)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12
InChIInChI=1S/C63H37N3S/c1-3-15-44-42(13-1)35-54(48-19-7-5-17-46(44)48)58-37-57(65-63(66-58)55-36-43-14-2-4-16-45(43)47-18-6-8-20-49(47)55)40-29-25-38(26-30-40)39-27-31-41(32-28-39)61-53-34-33-51-50-21-10-12-24-59(50)67-62(51)60(53)52-22-9-11-23-56(52)64-61/h1-37H
InChIKeyYUHKXBSOFSGLNN-UHFFFAOYSA-N
MW868.08 g/mol
LogP17.49
Rot. Bonds5

About 14-[4-[4-[2,6-di(phenanthren-9-yl)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-[4-[4-[2,6-di(phenanthren-9-yl)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 129123262) has the molecular formula C63H37N3S and a molecular weight of 868.08 g/mol. Its IUPAC name is 14-[4-[4-[2,6-di(phenanthren-9-yl)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-[4-[4-[2,6-di(phenanthren-9-yl)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 CID129123262
Molecular FormulaC63H37N3S
Molecular Weight868.08 g/mol
Exact Mass867.27
IUPAC Name14-[4-[4-[2,6-di(phenanthren-9-yl)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
SMILESc1ccc2c(c1)cc(-c1cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cc3)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12
InChIInChI=1S/C63H37N3S/c1-3-15-44-42(13-1)35-54(48-19-7-5-17-46(44)48)58-37-57(65-63(66-58)55-36-43-14-2-4-16-45(43)47-18-6-8-20-49(47)55)40-29-25-38(26-30-40)39-27-31-41(32-28-39)61-53-34-33-51-50-21-10-12-24-59(50)67-62(51)60(53)52-22-9-11-23-56(52)64-61/h1-37H
InChIKeyYUHKXBSOFSGLNN-UHFFFAOYSA-N
XLogP17.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.08
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-[4-[4-[2,6-di(phenanthren-9-yl)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-[4-[6-phenyl-2-(4-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 129123355
14-[3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-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 129123525
14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)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 129123285
14-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]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 129123339
14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 129123475
14-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]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 129123496
14-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-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 129123822
8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 155018604
10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548146
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine;6-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine
CID 158632556
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
14-[4-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122212

Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-[2,6-di(phenanthren-9-yl)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-[4-[4-[2,6-di(phenanthren-9-yl)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 129123262) is 14-[4-[4-[2,6-di(phenanthren-9-yl)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-[4-[4-[2,6-di(phenanthren-9-yl)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-[4-[4-[2,6-di(phenanthren-9-yl)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 c1ccc2c(c1)cc(-c1cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cc3)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12.
What is the InChIKey of 14-[4-[4-[2,6-di(phenanthren-9-yl)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 YUHKXBSOFSGLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N3S/c1-3-15-44-42(13-1)35-54(48-19-7-5-17-46(44)48)58-37-57(65-63(66-58)55-36-43-14-2-4-16-45(43)47-18-6-8-20-49(47)55)40-29-25-38(26-30-40)39-27-31-41(32-28-39)61-53-34-33-51-50-21-10-12-24-59(50)67-62(51)60(53)52-22-9-11-23-56(52)64-61/h1-37H.
What are the key properties of 14-[4-[4-[2,6-di(phenanthren-9-yl)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-[4-[4-[2,6-di(phenanthren-9-yl)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 868.08 g/mol, XLogP of 17.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[4-[2,6-di(phenanthren-9-yl)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 129123262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).