10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene

C50H31N6+ — CID 163675806

IUPAC10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene
SMILESC1=CC(c2ccc3c(c2)c2cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)ccc2c2c3nc3ccccn32)=[N+]=C1
InChIInChI=1S/C50H31N6/c1-3-10-32(11-4-1)34-16-20-36(21-17-34)48-53-49(37-22-18-35(19-23-37)33-12-5-2-6-13-33)55-50(54-48)39-25-27-41-43(31-39)42-30-38(44-14-9-28-51-44)24-26-40(42)46-47(41)56-29-8-7-15-45(56)52-46/h1-31H/q+1
InChIKeyZAOKDHQAGZNOSK-UHFFFAOYSA-N
MW715.84 g/mol
LogP10.81
Rot. Bonds6

About 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene

10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene (PubChem CID 163675806) has the molecular formula C50H31N6+ and a molecular weight of 715.84 g/mol. Its IUPAC name is 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene.

Molecular Properties

Compound Name10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene
PubChem CID163675806
Molecular FormulaC50H31N6+
Molecular Weight715.84 g/mol
Exact Mass715.26
IUPAC Name10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene
SMILESC1=CC(c2ccc3c(c2)c2cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)ccc2c2c3nc3ccccn32)=[N+]=C1
InChIInChI=1S/C50H31N6/c1-3-10-32(11-4-1)34-16-20-36(21-17-34)48-53-49(37-22-18-35(19-23-37)33-12-5-2-6-13-33)55-50(54-48)39-25-27-41-43(31-39)42-30-38(44-14-9-28-51-44)24-26-40(42)46-47(41)56-29-8-7-15-45(56)52-46/h1-31H/q+1
InChIKeyZAOKDHQAGZNOSK-UHFFFAOYSA-N
XLogP10.81
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.84
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene?
The IUPAC name of 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene (CID 163675806) is 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene.
What is the SMILES notation for 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene?
The canonical SMILES for 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene is C1=CC(c2ccc3c(c2)c2cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)ccc2c2c3nc3ccccn32)=[N+]=C1.
What is the InChIKey of 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene?
The InChIKey is ZAOKDHQAGZNOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N6/c1-3-10-32(11-4-1)34-16-20-36(21-17-34)48-53-49(37-22-18-35(19-23-37)33-12-5-2-6-13-33)55-50(54-48)39-25-27-41-43(31-39)42-30-38(44-14-9-28-51-44)24-26-40(42)46-47(41)56-29-8-7-15-45(56)52-46/h1-31H/q+1.
What are the key properties of 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene?
10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene has a molecular weight of 715.84 g/mol, XLogP of 10.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene is sourced from PubChem (CID 163675806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).