10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine

C62H41N3O2S — CID 163677557

IUPAC10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
SMILESCC1C=C(c2c3cc(N4c5ccccc5Oc5ccccc54)ccc3c(-c3ccc4ccccc4c3)c3cc(N4c5ccccc5Oc5ccccc54)ccc23)C=CC1c1nc2ccccc2s1
InChIInChI=1S/C62H41N3O2S/c1-38-34-41(28-31-45(38)62-63-50-16-4-13-25-59(50)68-62)60-46-32-29-44(65-53-19-7-11-23-57(53)67-58-24-12-8-20-54(58)65)37-49(46)61(42-27-26-39-14-2-3-15-40(39)35-42)47-33-30-43(36-48(47)60)64-51-17-5-9-21-55(51)66-56-22-10-6-18-52(56)64/h2-38,45H,1H3
InChIKeyJHZSUKXMQQSLLE-UHFFFAOYSA-N
MW892.10 g/mol
LogP17.95
Rot. Bonds5

About 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine

10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine (PubChem CID 163677557) has the molecular formula C62H41N3O2S and a molecular weight of 892.10 g/mol. Its IUPAC name is 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine.

Molecular Properties

Compound Name10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
PubChem CID163677557
Molecular FormulaC62H41N3O2S
Molecular Weight892.10 g/mol
Exact Mass891.29
IUPAC Name10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
SMILESCC1C=C(c2c3cc(N4c5ccccc5Oc5ccccc54)ccc3c(-c3ccc4ccccc4c3)c3cc(N4c5ccccc5Oc5ccccc54)ccc23)C=CC1c1nc2ccccc2s1
InChIInChI=1S/C62H41N3O2S/c1-38-34-41(28-31-45(38)62-63-50-16-4-13-25-59(50)68-62)60-46-32-29-44(65-53-19-7-11-23-57(53)67-58-24-12-8-20-54(58)65)37-49(46)61(42-27-26-39-14-2-3-15-40(39)35-42)47-33-30-43(36-48(47)60)64-51-17-5-9-21-55(51)66-56-22-10-6-18-52(56)64/h2-38,45H,1H3
InChIKeyJHZSUKXMQQSLLE-UHFFFAOYSA-N
XLogP17.95
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.10
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The IUPAC name of 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine (CID 163677557) is 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine.
What is the SMILES notation for 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The canonical SMILES for 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine is CC1C=C(c2c3cc(N4c5ccccc5Oc5ccccc54)ccc3c(-c3ccc4ccccc4c3)c3cc(N4c5ccccc5Oc5ccccc54)ccc23)C=CC1c1nc2ccccc2s1.
What is the InChIKey of 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The InChIKey is JHZSUKXMQQSLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3O2S/c1-38-34-41(28-31-45(38)62-63-50-16-4-13-25-59(50)68-62)60-46-32-29-44(65-53-19-7-11-23-57(53)67-58-24-12-8-20-54(58)65)37-49(46)61(42-27-26-39-14-2-3-15-40(39)35-42)47-33-30-43(36-48(47)60)64-51-17-5-9-21-55(51)66-56-22-10-6-18-52(56)64/h2-38,45H,1H3.
What are the key properties of 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine has a molecular weight of 892.10 g/mol, XLogP of 17.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-[4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine is sourced from PubChem (CID 163677557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).